N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide

C27H25ClN4O — CID 10527816

IUPACN-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide
SMILESCN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H25ClN4O/c1-32-21(13-14-29-27(33)24-15-19-9-5-6-10-23(19)31-24)17-30-26(18-7-3-2-4-8-18)22-16-20(28)11-12-25(22)32/h2-12,15-16,21,31H,13-14,17H2,1H3,(H,29,33)
InChIKeyBPJBSDPXZNRLRE-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.30
Rot. Bonds5

About N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide

N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide (PubChem CID 10527816) has the molecular formula C27H25ClN4O and a molecular weight of 456.98 g/mol. Its IUPAC name is N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide
PubChem CID10527816
Molecular FormulaC27H25ClN4O
Molecular Weight456.98 g/mol
Exact Mass456.17
IUPAC NameN-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide
SMILESCN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H25ClN4O/c1-32-21(13-14-29-27(33)24-15-19-9-5-6-10-23(19)31-24)17-30-26(18-7-3-2-4-8-18)22-16-20(28)11-12-25(22)32/h2-12,15-16,21,31H,13-14,17H2,1H3,(H,29,33)
InChIKeyBPJBSDPXZNRLRE-UHFFFAOYSA-N
XLogP5.30
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]benzamide
CID 10718445
N-[2-[(2R)-7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-2-carboxamide
CID 73352661
N-[2-[(4-chlorobenzoyl)amino]ethyl]-1H-indole-2-carboxamide
CID 34999950
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937
2-(2-chlorophenyl)-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]acetamide
CID 13071890
N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]-1H-indole-2-carboxamide
CID 90515664
N-(2-piperidin-1-ylethyl)-1H-indole-2-carboxamide
CID 2219273
N-(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
CID 57339631
5-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
CID 70002816
N-[(4-ethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl)methyl]-1H-indole-2-carboxamide
CID 67728007
N-(3-pyrrol-1-ylpropyl)-1H-indole-2-carboxamide
CID 90500503
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide (CID 10527816) is N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide is CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is BPJBSDPXZNRLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O/c1-32-21(13-14-29-27(33)24-15-19-9-5-6-10-23(19)31-24)17-30-26(18-7-3-2-4-8-18)22-16-20(28)11-12-25(22)32/h2-12,15-16,21,31H,13-14,17H2,1H3,(H,29,33).
What are the key properties of N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide?
N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 456.98 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10527816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).