7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine

C19H21ClN4O — CID 142965887

IUPAC7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine
SMILESCC1CCNC(=O)c2[nH]c3ccc(Cl)cc3c21.CNc1ccncc1
InChIInChI=1S/C13H13ClN2O.C6H8N2/c1-7-4-5-15-13(17)12-11(7)9-6-8(14)2-3-10(9)16-12;1-7-6-2-4-8-5-3-6/h2-3,6-7,16H,4-5H2,1H3,(H,15,17);2-5H,1H3,(H,7,8)
InChIKeyIDHXGBMBWNRLKS-UHFFFAOYSA-N
MW356.86 g/mol
LogP4.18
Rot. Bonds1

About 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine

7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine (PubChem CID 142965887) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine.

Molecular Properties

Compound Name7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine
PubChem CID142965887
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine
SMILESCC1CCNC(=O)c2[nH]c3ccc(Cl)cc3c21.CNc1ccncc1
InChIInChI=1S/C13H13ClN2O.C6H8N2/c1-7-4-5-15-13(17)12-11(7)9-6-8(14)2-3-10(9)16-12;1-7-6-2-4-8-5-3-6/h2-3,6-7,16H,4-5H2,1H3,(H,15,17);2-5H,1H3,(H,7,8)
InChIKeyIDHXGBMBWNRLKS-UHFFFAOYSA-N
XLogP4.18
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-(2-pyridin-3-ylhydrazinyl)-3,10-dihydro-2H-azepino[3,4-b]indol-1-one
CID 90694727
N-(4-acetylphenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 46851093
4-methyl-N-(4-methylphenyl)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952933
N-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15952932
7-chloro-4-methyl-1,2,3,4-tetrahydroquinoline
CID 16744775
(6R,10R)-2-chloro-10-methyl-6-phenyl-6,7,9,10-tetrahydro-5H-cyclohepta[b]indol-8-one
CID 102287135
5-chloro-2-(4-fluorophenyl)-3-piperidin-4-yl-1H-indole
CID 70095651
5-chloro-3-cyclopropyl-2-(4-methoxyphenyl)-1H-indole
CID 143870441
6-chloro-3-pyrrolidin-3-yl-1H-quinazoline-2,4-dione
CID 117261221
6-chloro-4-pyridin-4-yl-3-thiophen-3-yl-1H-quinolin-2-one
CID 118677168
N-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyridine-4-carboxamide
CID 97425894
6-chloro-4-nitroso-2,3,4,9-tetrahydro-1H-carbazole
CID 123308396

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine?
The IUPAC name of 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine (CID 142965887) is 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine.
What is the SMILES notation for 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine?
The canonical SMILES for 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine is CC1CCNC(=O)c2[nH]c3ccc(Cl)cc3c21.CNc1ccncc1.
What is the InChIKey of 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine?
The InChIKey is IDHXGBMBWNRLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O.C6H8N2/c1-7-4-5-15-13(17)12-11(7)9-6-8(14)2-3-10(9)16-12;1-7-6-2-4-8-5-3-6/h2-3,6-7,16H,4-5H2,1H3,(H,15,17);2-5H,1H3,(H,7,8).
What are the key properties of 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine?
7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine has a molecular weight of 356.86 g/mol, XLogP of 4.18, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one;N-methylpyridin-4-amine is sourced from PubChem (CID 142965887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).