1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide

C41H43ClN8O8 — CID 46240612

IUPAC1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide
SMILESCOc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cn(CCOCCOCCOCCNC(=O)c4ccc(N)cc4)nn3)ccc2[nH]1
InChIInChI=1S/C41H43ClN8O8/c1-55-36-4-2-3-30-35(51)21-34-37(38(30)36)27(22-42)23-50(34)41(54)32-20-26-19-29(9-10-31(26)46-32)45-40(53)33-24-49(48-47-33)12-14-57-16-18-58-17-15-56-13-11-44-39(52)25-5-7-28(43)8-6-25/h2-10,19-21,24,27,46,51H,11-18,22-23,43H2,1H3,(H,44,52)(H,45,53)/t27-/m1/s1
InChIKeyQKENBJNKQOHOKS-HHHXNRCGSA-N
MW811.30 g/mol
LogP4.92
Rot. Bonds18

About 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide

1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide (PubChem CID 46240612) has the molecular formula C41H43ClN8O8 and a molecular weight of 811.30 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide
PubChem CID46240612
Molecular FormulaC41H43ClN8O8
Molecular Weight811.30 g/mol
Exact Mass810.29
IUPAC Name1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide
SMILESCOc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cn(CCOCCOCCOCCNC(=O)c4ccc(N)cc4)nn3)ccc2[nH]1
InChIInChI=1S/C41H43ClN8O8/c1-55-36-4-2-3-30-35(51)21-34-37(38(30)36)27(22-42)23-50(34)41(54)32-20-26-19-29(9-10-31(26)46-32)45-40(53)33-24-49(48-47-33)12-14-57-16-18-58-17-15-56-13-11-44-39(52)25-5-7-28(43)8-6-25/h2-10,19-21,24,27,46,51H,11-18,22-23,43H2,1H3,(H,44,52)(H,45,53)/t27-/m1/s1
InChIKeyQKENBJNKQOHOKS-HHHXNRCGSA-N
XLogP4.92
TPSA208.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.30
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide?
The IUPAC name of 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide (CID 46240612) is 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide is COc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cn(CCOCCOCCOCCNC(=O)c4ccc(N)cc4)nn3)ccc2[nH]1.
What is the InChIKey of 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide?
The InChIKey is QKENBJNKQOHOKS-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H43ClN8O8/c1-55-36-4-2-3-30-35(51)21-34-37(38(30)36)27(22-42)23-50(34)41(54)32-20-26-19-29(9-10-31(26)46-32)45-40(53)33-24-49(48-47-33)12-14-57-16-18-58-17-15-56-13-11-44-39(52)25-5-7-28(43)8-6-25/h2-10,19-21,24,27,46,51H,11-18,22-23,43H2,1H3,(H,44,52)(H,45,53)/t27-/m1/s1.
What are the key properties of 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide?
1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide has a molecular weight of 811.30 g/mol, XLogP of 4.92, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 46240612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).