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

C31H22ClFN4O3 — CID 11757356

IUPACN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C31H22ClFN4O3/c32-14-18-15-37(27-13-28(38)21-3-1-2-4-22(21)29(18)27)31(40)26-12-17-10-20(6-8-24(17)36-26)34-30(39)25-11-16-9-19(33)5-7-23(16)35-25/h1-13,18,35-36,38H,14-15H2,(H,34,39)
InChIKeyWNOCWZGZYPOORN-UHFFFAOYSA-N
MW552.99 g/mol
LogP6.88
Rot. Bonds4

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

N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide (PubChem CID 11757356) has the molecular formula C31H22ClFN4O3 and a molecular weight of 552.99 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-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide
PubChem CID11757356
Molecular FormulaC31H22ClFN4O3
Molecular Weight552.99 g/mol
Exact Mass552.14
IUPAC NameN-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C31H22ClFN4O3/c32-14-18-15-37(27-13-28(38)21-3-1-2-4-22(21)29(18)27)31(40)26-12-17-10-20(6-8-24(17)36-26)34-30(39)25-11-16-9-19(33)5-7-23(16)35-25/h1-13,18,35-36,38H,14-15H2,(H,34,39)
InChIKeyWNOCWZGZYPOORN-UHFFFAOYSA-N
XLogP6.88
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.99
LogP ≤ 56.88
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-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-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-1H-indole-2-carboxamide (CID 11757356) is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-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-1H-indole-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-1H-indole-2-carboxamide is O=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide?
The InChIKey is WNOCWZGZYPOORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClFN4O3/c32-14-18-15-37(27-13-28(38)21-3-1-2-4-22(21)29(18)27)31(40)26-12-17-10-20(6-8-24(17)36-26)34-30(39)25-11-16-9-19(33)5-7-23(16)35-25/h1-13,18,35-36,38H,14-15H2,(H,34,39).
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-1H-indole-2-carboxamide?
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide has a molecular weight of 552.99 g/mol, XLogP of 6.88, 4 rotatable bonds, 4 hydrogen bond donors, and 3 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-1H-indole-2-carboxamide is sourced from PubChem (CID 11757356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).