1-[2-[2-[2-(2-aminoethoxy)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

C34H38ClN7O7 — CID 46240715

IUPAC1-[2-[2-[2-(2-aminoethoxy)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(CCOCCOCCOCCN)nn3)ccc2[nH]1
InChIInChI=1S/C34H38ClN7O7/c1-46-30-4-2-3-24-29(43)17-28-31(32(24)30)22(18-35)19-42(28)34(45)26-16-21-15-23(5-6-25(21)38-26)37-33(44)27-20-41(40-39-27)8-10-48-12-14-49-13-11-47-9-7-36/h2-6,15-17,20,22,38,43H,7-14,18-19,36H2,1H3,(H,37,44)/t22-/m1/s1
InChIKeyPXOIWLLONHXGLM-JOCHJYFZSA-N
MW692.17 g/mol
LogP3.87
Rot. Bonds16

About 1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 46240715) has the molecular formula C34H38ClN7O7 and a molecular weight of 692.17 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 CID46240715
Molecular FormulaC34H38ClN7O7
Molecular Weight692.17 g/mol
Exact Mass691.25
IUPAC Name1-[2-[2-[2-(2-aminoethoxy)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(CCOCCOCCOCCN)nn3)ccc2[nH]1
InChIInChI=1S/C34H38ClN7O7/c1-46-30-4-2-3-24-29(43)17-28-31(32(24)30)22(18-35)19-42(28)34(45)26-16-21-15-23(5-6-25(21)38-26)37-33(44)27-20-41(40-39-27)8-10-48-12-14-49-13-11-47-9-7-36/h2-6,15-17,20,22,38,43H,7-14,18-19,36H2,1H3,(H,37,44)/t22-/m1/s1
InChIKeyPXOIWLLONHXGLM-JOCHJYFZSA-N
XLogP3.87
TPSA179.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.17
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 46240715) is 1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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-aminoethoxy)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(CCOCCOCCOCCN)nn3)ccc2[nH]1.
What is the InChIKey of 1-[2-[2-[2-(2-aminoethoxy)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 PXOIWLLONHXGLM-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H38ClN7O7/c1-46-30-4-2-3-24-29(43)17-28-31(32(24)30)22(18-35)19-42(28)34(45)26-16-21-15-23(5-6-25(21)38-26)37-33(44)27-20-41(40-39-27)8-10-48-12-14-49-13-11-47-9-7-36/h2-6,15-17,20,22,38,43H,7-14,18-19,36H2,1H3,(H,37,44)/t22-/m1/s1.
What are the key properties of 1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 692.17 g/mol, XLogP of 3.87, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-aminoethoxy)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 46240715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).