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

C33H25ClN4O3 — CID 10482948

IUPACN-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(/C=C/C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H25ClN4O3/c34-17-21-18-38(29-16-30(39)24-6-2-3-7-25(24)32(21)29)31(40)12-10-22-13-20-14-23(9-11-27(20)35-22)36-33(41)28-15-19-5-1-4-8-26(19)37-28/h1-16,21,35,37,39H,17-18H2,(H,36,41)/b12-10+
InChIKeyWZQLMSCQINXTTO-ZRDIBKRKSA-N
MW561.04 g/mol
LogP7.14
Rot. Bonds5

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

N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 10482948) has the molecular formula C33H25ClN4O3 and a molecular weight of 561.04 g/mol. Its IUPAC name is N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
PubChem CID10482948
Molecular FormulaC33H25ClN4O3
Molecular Weight561.04 g/mol
Exact Mass560.16
IUPAC NameN-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(/C=C/C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H25ClN4O3/c34-17-21-18-38(29-16-30(39)24-6-2-3-7-25(24)32(21)29)31(40)12-10-22-13-20-14-23(9-11-27(20)35-22)36-33(41)28-15-19-5-1-4-8-26(19)37-28/h1-16,21,35,37,39H,17-18H2,(H,36,41)/b12-10+
InChIKeyWZQLMSCQINXTTO-ZRDIBKRKSA-N
XLogP7.14
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (CID 10482948) is N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is O=C(Nc1ccc2[nH]c(/C=C/C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The InChIKey is WZQLMSCQINXTTO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C33H25ClN4O3/c34-17-21-18-38(29-16-30(39)24-6-2-3-7-25(24)32(21)29)31(40)12-10-22-13-20-14-23(9-11-27(20)35-22)36-33(41)28-15-19-5-1-4-8-26(19)37-28/h1-16,21,35,37,39H,17-18H2,(H,36,41)/b12-10+.
What are the key properties of N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 561.04 g/mol, XLogP of 7.14, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10482948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).