5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide

C35H29ClN4O5 — CID 10699110

IUPAC5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
SMILESCCCC(=O)Nc1ccc2oc(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C35H29ClN4O5/c1-2-5-32(42)37-22-9-11-30-20(13-22)15-31(45-30)34(43)38-23-8-10-26-19(12-23)14-27(39-26)35(44)40-18-21(17-36)33-25-7-4-3-6-24(25)29(41)16-28(33)40/h3-4,6-16,21,39,41H,2,5,17-18H2,1H3,(H,37,42)(H,38,43)
InChIKeyRKHWUAXLXKKFRJ-UHFFFAOYSA-N
MW621.09 g/mol
LogP7.75
Rot. Bonds7

About 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide

5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 10699110) has the molecular formula C35H29ClN4O5 and a molecular weight of 621.09 g/mol. Its IUPAC name is 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
PubChem CID10699110
Molecular FormulaC35H29ClN4O5
Molecular Weight621.09 g/mol
Exact Mass620.18
IUPAC Name5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide
SMILESCCCC(=O)Nc1ccc2oc(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C35H29ClN4O5/c1-2-5-32(42)37-22-9-11-30-20(13-22)15-31(45-30)34(43)38-23-8-10-26-19(12-23)14-27(39-26)35(44)40-18-21(17-36)33-25-7-4-3-6-24(25)29(41)16-28(33)40/h3-4,6-16,21,39,41H,2,5,17-18H2,1H3,(H,37,42)(H,38,43)
InChIKeyRKHWUAXLXKKFRJ-UHFFFAOYSA-N
XLogP7.75
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide (CID 10699110) is 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide is CCCC(=O)Nc1ccc2oc(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1.
What is the InChIKey of 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide?
The InChIKey is RKHWUAXLXKKFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClN4O5/c1-2-5-32(42)37-22-9-11-30-20(13-22)15-31(45-30)34(43)38-23-8-10-26-19(12-23)14-27(39-26)35(44)40-18-21(17-36)33-25-7-4-3-6-24(25)29(41)16-28(33)40/h3-4,6-16,21,39,41H,2,5,17-18H2,1H3,(H,37,42)(H,38,43).
What are the key properties of 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide?
5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 621.09 g/mol, XLogP of 7.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butanoylamino)-N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10699110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).