diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride

C131H122Cl2F4N20O20 — CID 161221564

IUPACdiethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride
SMILESCCN(CC)CCOc1c2[nH]c3ccc(F)cc3c2c([N+](=O)[O-])c2c1[nH]c1ccc(F)cc12.CCOC(=O)c1ccc2[nH]c3c(OCC4CCCN4)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1.CCOC(=O)c1ccc2[nH]c3c(OCCN(C)C)c4[nH]c5ccc(C(C)=O)cc5c4c(Cl)c3c2c1.CCOC(=O)c1ccc2[nH]c3c(O[C@H]4CCNC4)c4[nH]c5ccc(C(=O)OCC)cc5c4c([N+](=O)[O-])c3c2c1.Cc1nnn(CCCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)n1.Cl
InChIInChI=1S/C29H29N3O5.C28H26N4O7.C27H26ClN3O4.C24H22F2N4O3.C23H18F2N6O.ClH/c1-3-35-28(33)16-7-9-23-19(12-16)21-14-22-20-13-17(29(34)36-4-2)8-10-24(20)32-26(22)27(25(21)31-23)37-15-18-6-5-11-30-18;1-3-37-27(33)14-5-7-19-17(11-14)21-23(30-19)26(39-16-9-10-29-13-16)24-22(25(21)32(35)36)18-12-15(28(34)38-4-2)6-8-20(18)31-24;1-5-34-27(33)16-7-9-20-18(13-16)22-23(28)21-17-12-15(14(2)32)6-8-19(17)29-24(21)26(25(22)30-20)35-11-10-31(3)4;1-3-29(4-2)9-10-33-24-21-19(15-11-13(25)5-7-17(15)27-21)23(30(31)32)20-16-12-14(26)6-8-18(16)28-22(20)24;1-12-28-30-31(29-12)7-2-8-32-23-21-17(15-9-13(24)3-5-19(15)26-21)11-18-16-10-14(25)4-6-20(16)27-22(18)23;/h7-10,12-14,18,30-32H,3-6,11,15H2,1-2H3;5-8,11-12,16,29-31H,3-4,9-10,13H2,1-2H3;6-9,12-13,29-30H,5,10-11H2,1-4H3;5-8,11-12,27-28H,3-4,9-10H2,1-2H3;3-6,9-11,26-27H,2,7-8H2,1H3;1H/t;16-;;;;/m.0..../s1
InChIKeyKABXPOMDNMCEAN-NKLKMKEXSA-N
MW2443.43 g/mol
LogP27.61
Rot. Bonds33

About diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride

diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride (PubChem CID 161221564) has the molecular formula C131H122Cl2F4N20O20 and a molecular weight of 2443.43 g/mol. Its IUPAC name is diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namediethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride
PubChem CID161221564
Molecular FormulaC131H122Cl2F4N20O20
Molecular Weight2443.43 g/mol
Exact Mass2440.85
IUPAC Namediethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride
SMILESCCN(CC)CCOc1c2[nH]c3ccc(F)cc3c2c([N+](=O)[O-])c2c1[nH]c1ccc(F)cc12.CCOC(=O)c1ccc2[nH]c3c(OCC4CCCN4)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1.CCOC(=O)c1ccc2[nH]c3c(OCCN(C)C)c4[nH]c5ccc(C(C)=O)cc5c4c(Cl)c3c2c1.CCOC(=O)c1ccc2[nH]c3c(O[C@H]4CCNC4)c4[nH]c5ccc(C(=O)OCC)cc5c4c([N+](=O)[O-])c3c2c1.Cc1nnn(CCCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)n1.Cl
InChIInChI=1S/C29H29N3O5.C28H26N4O7.C27H26ClN3O4.C24H22F2N4O3.C23H18F2N6O.ClH/c1-3-35-28(33)16-7-9-23-19(12-16)21-14-22-20-13-17(29(34)36-4-2)8-10-24(20)32-26(22)27(25(21)31-23)37-15-18-6-5-11-30-18;1-3-37-27(33)14-5-7-19-17(11-14)21-23(30-19)26(39-16-9-10-29-13-16)24-22(25(21)32(35)36)18-12-15(28(34)38-4-2)6-8-20(18)31-24;1-5-34-27(33)16-7-9-20-18(13-16)22-23(28)21-17-12-15(14(2)32)6-8-19(17)29-24(21)26(25(22)30-20)35-11-10-31(3)4;1-3-29(4-2)9-10-33-24-21-19(15-11-13(25)5-7-17(15)27-21)23(30(31)32)20-16-12-14(26)6-8-18(16)28-22(20)24;1-12-28-30-31(29-12)7-2-8-32-23-21-17(15-9-13(24)3-5-19(15)26-21)11-18-16-10-14(25)4-6-20(16)27-22(18)23;/h7-10,12-14,18,30-32H,3-6,11,15H2,1-2H3;5-8,11-12,16,29-31H,3-4,9-10,13H2,1-2H3;6-9,12-13,29-30H,5,10-11H2,1-4H3;5-8,11-12,27-28H,3-4,9-10H2,1-2H3;3-6,9-11,26-27H,2,7-8H2,1H3;1H/t;16-;;;;/m.0..../s1
InChIKeyKABXPOMDNMCEAN-NKLKMKEXSA-N
XLogP27.61
TPSA513.04 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002443.43
LogP ≤ 527.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride?
The IUPAC name of diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride (CID 161221564) is diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride.
What is the SMILES notation for diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride?
The canonical SMILES for diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride is CCN(CC)CCOc1c2[nH]c3ccc(F)cc3c2c([N+](=O)[O-])c2c1[nH]c1ccc(F)cc12.CCOC(=O)c1ccc2[nH]c3c(OCC4CCCN4)c4[nH]c5ccc(C(=O)OCC)cc5c4cc3c2c1.CCOC(=O)c1ccc2[nH]c3c(OCCN(C)C)c4[nH]c5ccc(C(C)=O)cc5c4c(Cl)c3c2c1.CCOC(=O)c1ccc2[nH]c3c(O[C@H]4CCNC4)c4[nH]c5ccc(C(=O)OCC)cc5c4c([N+](=O)[O-])c3c2c1.Cc1nnn(CCCOc2c3[nH]c4ccc(F)cc4c3cc3c2[nH]c2ccc(F)cc23)n1.Cl.
What is the InChIKey of diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride?
The InChIKey is KABXPOMDNMCEAN-NKLKMKEXSA-N. The full InChI is InChI=1S/C29H29N3O5.C28H26N4O7.C27H26ClN3O4.C24H22F2N4O3.C23H18F2N6O.ClH/c1-3-35-28(33)16-7-9-23-19(12-16)21-14-22-20-13-17(29(34)36-4-2)8-10-24(20)32-26(22)27(25(21)31-23)37-15-18-6-5-11-30-18;1-3-37-27(33)14-5-7-19-17(11-14)21-23(30-19)26(39-16-9-10-29-13-16)24-22(25(21)32(35)36)18-12-15(28(34)38-4-2)6-8-20(18)31-24;1-5-34-27(33)16-7-9-20-18(13-16)22-23(28)21-17-12-15(14(2)32)6-8-19(17)29-24(21)26(25(22)30-20)35-11-10-31(3)4;1-3-29(4-2)9-10-33-24-21-19(15-11-13(25)5-7-17(15)27-21)23(30(31)32)20-16-12-14(26)6-8-18(16)28-22(20)24;1-12-28-30-31(29-12)7-2-8-32-23-21-17(15-9-13(24)3-5-19(15)26-21)11-18-16-10-14(25)4-6-20(16)27-22(18)23;/h7-10,12-14,18,30-32H,3-6,11,15H2,1-2H3;5-8,11-12,16,29-31H,3-4,9-10,13H2,1-2H3;6-9,12-13,29-30H,5,10-11H2,1-4H3;5-8,11-12,27-28H,3-4,9-10H2,1-2H3;3-6,9-11,26-27H,2,7-8H2,1H3;1H/t;16-;;;;/m.0..../s1.
What are the key properties of diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride?
diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride has a molecular weight of 2443.43 g/mol, XLogP of 27.61, 33 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 12-nitro-6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;diethyl 6-(pyrrolidin-2-ylmethoxy)-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate;2,10-difluoro-6-[3-(5-methyltetrazol-2-yl)propoxy]-5,7-dihydroindolo[2,3-b]carbazole;2-[(2,10-difluoro-12-nitro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]-N,N-diethylethanamine;ethyl 10-acetyl-12-chloro-6-[2-(dimethylamino)ethoxy]-5,7-dihydroindolo[2,3-b]carbazole-2-carboxylate;hydrochloride is sourced from PubChem (CID 161221564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).