2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C95H128Cl3N9O11 — CID 157149945

IUPAC2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCOCC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNC(C)C)cc1.COCCCNCCCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC(C)C)cc1
InChIInChI=1S/C32H42ClN3O4.C32H44ClN3O4.C31H42ClN3O3/c1-23(2)22-40-32(37)36-15-13-27-28-21-25(33)9-12-29(28)34-30(27)31(36)24-7-10-26(11-8-24)39-18-6-4-3-5-14-35-16-19-38-20-17-35;1-23(2)22-40-32(37)36-18-15-27-28-21-25(33)11-14-29(28)35-30(27)31(36)24-9-12-26(13-10-24)39-20-7-5-4-6-16-34-17-8-19-38-3;1-21(2)20-38-31(36)35-17-15-26-27-19-24(32)11-14-28(27)34-29(26)30(35)23-9-12-25(13-10-23)37-18-8-6-5-7-16-33-22(3)4/h7-12,21,23,31,34H,3-6,13-20,22H2,1-2H3;9-14,21,23,31,34-35H,4-8,15-20,22H2,1-3H3;9-14,19,21-22,30,33-34H,5-8,15-18,20H2,1-4H3
InChIKeyALDFMKVNPCCZOM-UHFFFAOYSA-N
MW1678.48 g/mol
LogP21.46
Rot. Bonds38

About 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157149945) has the molecular formula C95H128Cl3N9O11 and a molecular weight of 1678.48 g/mol. Its IUPAC name is 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID157149945
Molecular FormulaC95H128Cl3N9O11
Molecular Weight1678.48 g/mol
Exact Mass1675.88
IUPAC Name2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCOCC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNC(C)C)cc1.COCCCNCCCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC(C)C)cc1
InChIInChI=1S/C32H42ClN3O4.C32H44ClN3O4.C31H42ClN3O3/c1-23(2)22-40-32(37)36-15-13-27-28-21-25(33)9-12-29(28)34-30(27)31(36)24-7-10-26(11-8-24)39-18-6-4-3-5-14-35-16-19-38-20-17-35;1-23(2)22-40-32(37)36-18-15-27-28-21-25(33)11-14-29(28)35-30(27)31(36)24-9-12-26(13-10-24)39-20-7-5-4-6-16-34-17-8-19-38-3;1-21(2)20-38-31(36)35-17-15-26-27-19-24(32)11-14-28(27)34-29(26)30(35)23-9-12-25(13-10-23)37-18-8-6-5-7-16-33-22(3)4/h7-12,21,23,31,34H,3-6,13-20,22H2,1-2H3;9-14,21,23,31,34-35H,4-8,15-20,22H2,1-3H3;9-14,19,21-22,30,33-34H,5-8,15-18,20H2,1-4H3
InChIKeyALDFMKVNPCCZOM-UHFFFAOYSA-N
XLogP21.46
TPSA209.44 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.48
LogP ≤ 521.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

Cyclohexyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 171350867
(4-Fluorophenyl) 1-[3-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49821257
(4-Fluorophenyl) 6-chloro-1-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49822098
(4-Fluorophenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49822099
(4-Fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832566
(4-Fluorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832567
(4-Fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832732
(4-Fluorophenyl) 6-chloro-1-[4-[6-(2-hydroxyethylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832733
(4-Fluorophenyl) 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832734
(4-Fluorophenyl) 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832735
(4-Fluorophenyl) 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832736
(4-Fluorophenyl) 6-chloro-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49833091

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157149945) is 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCOCC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNC(C)C)cc1.COCCCNCCCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is ALDFMKVNPCCZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O4.C32H44ClN3O4.C31H42ClN3O3/c1-23(2)22-40-32(37)36-15-13-27-28-21-25(33)9-12-29(28)34-30(27)31(36)24-7-10-26(11-8-24)39-18-6-4-3-5-14-35-16-19-38-20-17-35;1-23(2)22-40-32(37)36-18-15-27-28-21-25(33)11-14-29(28)35-30(27)31(36)24-9-12-26(13-10-24)39-20-7-5-4-6-16-34-17-8-19-38-3;1-21(2)20-38-31(36)35-17-15-26-27-19-24(32)11-14-28(27)34-29(26)30(35)23-9-12-25(13-10-23)37-18-8-6-5-7-16-33-22(3)4/h7-12,21,23,31,34H,3-6,13-20,22H2,1-2H3;9-14,21,23,31,34-35H,4-8,15-20,22H2,1-3H3;9-14,19,21-22,30,33-34H,5-8,15-18,20H2,1-4H3.
What are the key properties of 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1678.48 g/mol, XLogP of 21.46, 38 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-chloro-1-[4-[6-(3-methoxypropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-morpholin-4-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(propan-2-ylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157149945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).