N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide

C39H31ClN6O4S2 — CID 10350096

IUPACN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide
SMILESO=C(CCSSc1ccccn1)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C39H31ClN6O4S2/c40-20-24-21-46(33-19-34(47)27-5-1-2-6-28(27)37(24)33)39(50)32-18-23-16-26(9-11-30(23)45-32)43-38(49)31-17-22-15-25(8-10-29(22)44-31)42-35(48)12-14-51-52-36-7-3-4-13-41-36/h1-11,13,15-19,24,44-45,47H,12,14,20-21H2,(H,42,48)(H,43,49)/t24-/m1/s1
InChIKeyKZMGAILEOUSKFV-XMMPIXPASA-N
MW747.30 g/mol
LogP8.91
Rot. Bonds10

About N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide (PubChem CID 10350096) has the molecular formula C39H31ClN6O4S2 and a molecular weight of 747.30 g/mol. Its IUPAC name is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide
PubChem CID10350096
Molecular FormulaC39H31ClN6O4S2
Molecular Weight747.30 g/mol
Exact Mass746.15
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide
SMILESO=C(CCSSc1ccccn1)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C39H31ClN6O4S2/c40-20-24-21-46(33-19-34(47)27-5-1-2-6-28(27)37(24)33)39(50)32-18-23-16-26(9-11-30(23)45-32)43-38(49)31-17-22-15-25(8-10-29(22)44-31)42-35(48)12-14-51-52-36-7-3-4-13-41-36/h1-11,13,15-19,24,44-45,47H,12,14,20-21H2,(H,42,48)(H,43,49)/t24-/m1/s1
InChIKeyKZMGAILEOUSKFV-XMMPIXPASA-N
XLogP8.91
TPSA143.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.30
LogP ≤ 58.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide (CID 10350096) is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide is O=C(CCSSc1ccccn1)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1.
What is the InChIKey of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide?
The InChIKey is KZMGAILEOUSKFV-XMMPIXPASA-N. The full InChI is InChI=1S/C39H31ClN6O4S2/c40-20-24-21-46(33-19-34(47)27-5-1-2-6-28(27)37(24)33)39(50)32-18-23-16-26(9-11-30(23)45-32)43-38(49)31-17-22-15-25(8-10-29(22)44-31)42-35(48)12-14-51-52-36-7-3-4-13-41-36/h1-11,13,15-19,24,44-45,47H,12,14,20-21H2,(H,42,48)(H,43,49)/t24-/m1/s1.
What are the key properties of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide?
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide has a molecular weight of 747.30 g/mol, XLogP of 8.91, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[3-(pyridin-2-yldisulfanyl)propanoylamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 10350096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).