1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one

C17H20ClN3O2 — CID 42439712

IUPAC1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)CCC1=O
InChIInChI=1S/C17H20ClN3O2/c1-3-20-8-9-21(7-6-15(20)22)17(23)16-11(2)13-10-12(18)4-5-14(13)19-16/h4-5,10,19H,3,6-9H2,1-2H3
InChIKeyVTSGWPYHKDZKPP-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.82
Rot. Bonds2

About 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one

1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one (PubChem CID 42439712) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one
PubChem CID42439712
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)CCC1=O
InChIInChI=1S/C17H20ClN3O2/c1-3-20-8-9-21(7-6-15(20)22)17(23)16-11(2)13-10-12(18)4-5-14(13)19-16/h4-5,10,19H,3,6-9H2,1-2H3
InChIKeyVTSGWPYHKDZKPP-UHFFFAOYSA-N
XLogP2.82
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one with MolForge

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

Launch Full Analysis

Related Compounds

(5-chloro-3-methyl-1H-indol-2-yl)-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 72929058
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452
(4-chlorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013270
ethyl 4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 113204728
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one
CID 26274840
(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 25276857
2-cyclopentyl-1-[4-(3,5-dichloro-1H-indole-2-carbonyl)piperazin-1-yl]ethanone
CID 55912749
N-(3-acetamidophenyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 113204770
1-[(2-fluorophenyl)methyl]-4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 28925113
3-(4-acetylpiperazin-1-yl)sulfonyl-5-chloro-1H-indole-2-carboxamide
CID 10068626
(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013289

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one?
The IUPAC name of 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one (CID 42439712) is 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one is CCN1CCN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)CCC1=O.
What is the InChIKey of 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one?
The InChIKey is VTSGWPYHKDZKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-3-20-8-9-21(7-6-15(20)22)17(23)16-11(2)13-10-12(18)4-5-14(13)19-16/h4-5,10,19H,3,6-9H2,1-2H3.
What are the key properties of 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one?
1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one has a molecular weight of 333.82 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 42439712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).