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

C31H21ClFN3O4 — CID 10007830

IUPACN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C31H21ClFN3O4/c32-14-18-15-36(25-13-26(37)21-3-1-2-4-22(21)29(18)25)31(39)24-11-16-10-20(6-7-23(16)35-24)34-30(38)28-12-17-9-19(33)5-8-27(17)40-28/h1-13,18,35,37H,14-15H2,(H,34,38)
InChIKeyZNJVCNKZOAKRMN-UHFFFAOYSA-N
MW553.98 g/mol
LogP7.15
Rot. Bonds4

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

N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide (PubChem CID 10007830) has the molecular formula C31H21ClFN3O4 and a molecular weight of 553.98 g/mol. Its IUPAC name is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide
PubChem CID10007830
Molecular FormulaC31H21ClFN3O4
Molecular Weight553.98 g/mol
Exact Mass553.12
IUPAC NameN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C31H21ClFN3O4/c32-14-18-15-36(25-13-26(37)21-3-1-2-4-22(21)29(18)25)31(39)24-11-16-10-20(6-7-23(16)35-24)34-30(38)28-12-17-9-19(33)5-8-27(17)40-28/h1-13,18,35,37H,14-15H2,(H,34,38)
InChIKeyZNJVCNKZOAKRMN-UHFFFAOYSA-N
XLogP7.15
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.98
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide (CID 10007830) is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide is O=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2cc(F)ccc2o1.
What is the InChIKey of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is ZNJVCNKZOAKRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClFN3O4/c32-14-18-15-36(25-13-26(37)21-3-1-2-4-22(21)29(18)25)31(39)24-11-16-10-20(6-7-23(16)35-24)34-30(38)28-12-17-9-19(33)5-8-27(17)40-28/h1-13,18,35,37H,14-15H2,(H,34,38).
What are the key properties of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide?
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 553.98 g/mol, XLogP of 7.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10007830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).