methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate

C90H87ClN16O16 — CID 163931769

IUPACmethyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(-c3cccc([N+](=O)[O-])c3)nc(NC3CCC(N4CCOCC4)CC3)c12.COC(=O)c1ccc2c3c(Cl)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1.COC(=O)c1ccc2c3c(NC4CCC(N5CCOCC5)CC4)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1
InChIInChI=1S/C36H38N6O6.C28H30N6O5.C26H19ClN4O5/c1-46-29-13-6-23(7-14-29)22-41-31-21-25(36(43)47-2)8-15-30(31)32-34(37-26-9-11-27(12-10-26)40-16-18-48-19-17-40)38-33(39-35(32)41)24-4-3-5-28(20-24)42(44)45;1-38-28(35)18-5-10-22-23(16-18)30-27-24(22)26(31-25(32-27)17-3-2-4-21(15-17)34(36)37)29-19-6-8-20(9-7-19)33-11-13-39-14-12-33;1-35-19-9-6-15(7-10-19)14-30-21-13-17(26(32)36-2)8-11-20(21)22-23(27)28-24(29-25(22)30)16-4-3-5-18(12-16)31(33)34/h3-8,13-15,20-21,26-27H,9-12,16-19,22H2,1-2H3,(H,37,38,39);2-5,10,15-16,19-20H,6-9,11-14H2,1H3,(H2,29,30,31,32);3-13H,14H2,1-2H3
InChIKeyRJGFINXTCXOJPU-UHFFFAOYSA-N
MW1684.23 g/mol
LogP16.24
Rot. Bonds21

About methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 163931769) has the molecular formula C90H87ClN16O16 and a molecular weight of 1684.23 g/mol. Its IUPAC name is methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID163931769
Molecular FormulaC90H87ClN16O16
Molecular Weight1684.23 g/mol
Exact Mass1682.62
IUPAC Namemethyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(-c3cccc([N+](=O)[O-])c3)nc(NC3CCC(N4CCOCC4)CC3)c12.COC(=O)c1ccc2c3c(Cl)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1.COC(=O)c1ccc2c3c(NC4CCC(N5CCOCC5)CC4)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1
InChIInChI=1S/C36H38N6O6.C28H30N6O5.C26H19ClN4O5/c1-46-29-13-6-23(7-14-29)22-41-31-21-25(36(43)47-2)8-15-30(31)32-34(37-26-9-11-27(12-10-26)40-16-18-48-19-17-40)38-33(39-35(32)41)24-4-3-5-28(20-24)42(44)45;1-38-28(35)18-5-10-22-23(16-18)30-27-24(22)26(31-25(32-27)17-3-2-4-21(15-17)34(36)37)29-19-6-8-20(9-7-19)33-11-13-39-14-12-33;1-35-19-9-6-15(7-10-19)14-30-21-13-17(26(32)36-2)8-11-20(21)22-23(27)28-24(29-25(22)30)16-4-3-5-18(12-16)31(33)34/h3-8,13-15,20-21,26-27H,9-12,16-19,22H2,1-2H3,(H,37,38,39);2-5,10,15-16,19-20H,6-9,11-14H2,1H3,(H2,29,30,31,32);3-13H,14H2,1-2H3
InChIKeyRJGFINXTCXOJPU-UHFFFAOYSA-N
XLogP16.24
TPSA378.77 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.23
LogP ≤ 516.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate
CID 162694981
methyl 2,4-dichloro-5-[(4-methoxyphenyl)methyl]pyrimido[5,4-b]indole-7-carboxylate
CID 171842045
methyl 2-[1-[(4-methoxyphenyl)methyl]-6-methyl-4-(oxan-4-ylamino)pyrazolo[4,3-c]pyridin-3-yl]pyridine-4-carboxylate
CID 67477403
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5096014
methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 17336527
5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46407018
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
amino 1-[(4-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)indole-6-carboxylate
CID 67253570
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
methyl (4Z)-1-[(4-methoxyphenyl)methyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847060
methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 50840696

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 163931769) is methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(-c3cccc([N+](=O)[O-])c3)nc(NC3CCC(N4CCOCC4)CC3)c12.COC(=O)c1ccc2c3c(Cl)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1.COC(=O)c1ccc2c3c(NC4CCC(N5CCOCC5)CC4)nc(-c4cccc([N+](=O)[O-])c4)nc3n(Cc3ccc(OC)cc3)c2c1.
What is the InChIKey of methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is RJGFINXTCXOJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O6.C28H30N6O5.C26H19ClN4O5/c1-46-29-13-6-23(7-14-29)22-41-31-21-25(36(43)47-2)8-15-30(31)32-34(37-26-9-11-27(12-10-26)40-16-18-48-19-17-40)38-33(39-35(32)41)24-4-3-5-28(20-24)42(44)45;1-38-28(35)18-5-10-22-23(16-18)30-27-24(22)26(31-25(32-27)17-3-2-4-21(15-17)34(36)37)29-19-6-8-20(9-7-19)33-11-13-39-14-12-33;1-35-19-9-6-15(7-10-19)14-30-21-13-17(26(32)36-2)8-11-20(21)22-23(27)28-24(29-25(22)30)16-4-3-5-18(12-16)31(33)34/h3-8,13-15,20-21,26-27H,9-12,16-19,22H2,1-2H3,(H,37,38,39);2-5,10,15-16,19-20H,6-9,11-14H2,1H3,(H2,29,30,31,32);3-13H,14H2,1-2H3.
What are the key properties of methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 1684.23 g/mol, XLogP of 16.24, 21 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-9-[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 9-[(4-methoxyphenyl)methyl]-4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)pyrimido[4,5-b]indole-7-carboxylate;methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-2-(3-nitrophenyl)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 163931769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).