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

C31H23ClN4O3 — CID 11016947

IUPACN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C31H23ClN4O3/c32-15-19-16-36(27-14-28(37)21-6-2-3-7-22(21)29(19)27)31(39)26-13-18-11-20(9-10-24(18)35-26)33-30(38)25-12-17-5-1-4-8-23(17)34-25/h1-14,19,34-35,37H,15-16H2,(H,33,38)/t19-/m1/s1
InChIKeyOMTPLEBPJORDFA-LJQANCHMSA-N
MW535.00 g/mol
LogP6.74
Rot. Bonds4

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

N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 11016947) has the molecular formula C31H23ClN4O3 and a molecular weight of 535.00 g/mol. Its IUPAC name is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-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]-1H-indole-2-carboxamide
PubChem CID11016947
Molecular FormulaC31H23ClN4O3
Molecular Weight535.00 g/mol
Exact Mass534.15
IUPAC NameN-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C31H23ClN4O3/c32-15-19-16-36(27-14-28(37)21-6-2-3-7-22(21)29(19)27)31(39)26-13-18-11-20(9-10-24(18)35-26)33-30(38)25-12-17-5-1-4-8-23(17)34-25/h1-14,19,34-35,37H,15-16H2,(H,33,38)/t19-/m1/s1
InChIKeyOMTPLEBPJORDFA-LJQANCHMSA-N
XLogP6.74
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-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]-1H-indole-2-carboxamide (CID 11016947) is N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-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]-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]-1H-indole-2-carboxamide is O=C(Nc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The InChIKey is OMTPLEBPJORDFA-LJQANCHMSA-N. The full InChI is InChI=1S/C31H23ClN4O3/c32-15-19-16-36(27-14-28(37)21-6-2-3-7-22(21)29(19)27)31(39)26-13-18-11-20(9-10-24(18)35-26)33-30(38)25-12-17-5-1-4-8-23(17)34-25/h1-14,19,34-35,37H,15-16H2,(H,33,38)/t19-/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]-1H-indole-2-carboxamide?
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 6.74, 4 rotatable bonds, 4 hydrogen bond donors, and 3 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]-1H-indole-2-carboxamide is sourced from PubChem (CID 11016947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).