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

C35H39ClN6O8 — CID 46240611

IUPACN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
SMILESCOCCOCCOCCOCCn1cc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(OC)c54)cc3c2)nn1
InChIInChI=1S/C35H39ClN6O8/c1-46-10-11-49-14-15-50-13-12-48-9-8-41-21-28(39-40-41)34(44)37-24-6-7-26-22(16-24)17-27(38-26)35(45)42-20-23(19-36)32-29(42)18-30(43)25-4-3-5-31(47-2)33(25)32/h3-7,16-18,21,23,38,43H,8-15,19-20H2,1-2H3,(H,37,44)/t23-/m1/s1
InChIKeyXSRUAQGQTRUZJV-HSZRJFAPSA-N
MW707.18 g/mol
LogP4.56
Rot. Bonds17

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

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide (PubChem CID 46240611) has the molecular formula C35H39ClN6O8 and a molecular weight of 707.18 g/mol. Its IUPAC name is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
PubChem CID46240611
Molecular FormulaC35H39ClN6O8
Molecular Weight707.18 g/mol
Exact Mass706.25
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
SMILESCOCCOCCOCCOCCn1cc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(OC)c54)cc3c2)nn1
InChIInChI=1S/C35H39ClN6O8/c1-46-10-11-49-14-15-50-13-12-48-9-8-41-21-28(39-40-41)34(44)37-24-6-7-26-22(16-24)17-27(38-26)35(45)42-20-23(19-36)32-29(42)18-30(43)25-4-3-5-31(47-2)33(25)32/h3-7,16-18,21,23,38,43H,8-15,19-20H2,1-2H3,(H,37,44)/t23-/m1/s1
InChIKeyXSRUAQGQTRUZJV-HSZRJFAPSA-N
XLogP4.56
TPSA162.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 54.56
H-Bond Donors ≤ 53
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 N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?
The IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide (CID 46240611) is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide is COCCOCCOCCOCCn1cc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4cccc(OC)c54)cc3c2)nn1.
What is the InChIKey of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?
The InChIKey is XSRUAQGQTRUZJV-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H39ClN6O8/c1-46-10-11-49-14-15-50-13-12-48-9-8-41-21-28(39-40-41)34(44)37-24-6-7-26-22(16-24)17-27(38-26)35(45)42-20-23(19-36)32-29(42)18-30(43)25-4-3-5-31(47-2)33(25)32/h3-7,16-18,21,23,38,43H,8-15,19-20H2,1-2H3,(H,37,44)/t23-/m1/s1.
What are the key properties of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide has a molecular weight of 707.18 g/mol, XLogP of 4.56, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 46240611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).