2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide

C23H25Cl2N3O — CID 22396554

IUPAC2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cccc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCNCC3)c1
InChIInChI=1S/C23H25Cl2N3O/c1-14(2)15-4-3-5-16(12-15)27-21(29)13-28-19-9-11-26-10-8-17(19)22-20(28)7-6-18(24)23(22)25/h3-7,12,14,26H,8-11,13H2,1-2H3,(H,27,29)
InChIKeyCAYJMDCAEAAXRU-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.40
Rot. Bonds4

About 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide

2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 22396554) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide
PubChem CID22396554
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide
SMILESCC(C)c1cccc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCNCC3)c1
InChIInChI=1S/C23H25Cl2N3O/c1-14(2)15-4-3-5-16(12-15)27-21(29)13-28-19-9-11-26-10-8-17(19)22-20(28)7-6-18(24)23(22)25/h3-7,12,14,26H,8-11,13H2,1-2H3,(H,27,29)
InChIKeyCAYJMDCAEAAXRU-UHFFFAOYSA-N
XLogP5.40
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(11-chloro-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-13-yl)ethyl]acetamide
CID 10641756
N-[(6-chloro-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]acetamide
CID 10827392
2-(2-acetyl-8-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-methylacetamide
CID 76314006
2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
CID 91669172
N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
CID 118712995
2-[(3-chloro-4-methylphenyl)amino]-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone
CID 598743
N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 21129397
2-[5-Chloro-3-(2-fluorophenyl)-2-methylindol-1-yl]acetamide
CID 21484734
8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720277
12-Amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
CID 23049915
5-Chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
CID 23049917
2-(6-chloro-1,2,3,4-tetrahydro-2-methylpyrido[3,4-b]indol-9-yl)-N-(4-fluorophenyl)acetamide
CID 44242246

Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide (CID 22396554) is 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide is CC(C)c1cccc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCNCC3)c1.
What is the InChIKey of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide?
The InChIKey is CAYJMDCAEAAXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O/c1-14(2)15-4-3-5-16(12-15)27-21(29)13-28-19-9-11-26-10-8-17(19)22-20(28)7-6-18(24)23(22)25/h3-7,12,14,26H,8-11,13H2,1-2H3,(H,27,29).
What are the key properties of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide?
2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 430.38 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 22396554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).