1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone

C23H25ClN2O — CID 12004832

IUPAC1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone
SMILESO=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCCCC1
InChIInChI=1S/C23H25ClN2O/c24-20-9-7-8-18(14-20)16-26-17-19(21-10-3-4-11-22(21)26)15-23(27)25-12-5-1-2-6-13-25/h3-4,7-11,14,17H,1-2,5-6,12-13,15-16H2
InChIKeyCEFLYWLOGMIBCY-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.29
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone

1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone (PubChem CID 12004832) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone
PubChem CID12004832
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC Name1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone
SMILESO=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCCCC1
InChIInChI=1S/C23H25ClN2O/c24-20-9-7-8-18(14-20)16-26-17-19(21-10-3-4-11-22(21)26)15-23(27)25-12-5-1-2-6-13-25/h3-4,7-11,14,17H,1-2,5-6,12-13,15-16H2
InChIKeyCEFLYWLOGMIBCY-UHFFFAOYSA-N
XLogP5.29
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylethanone
CID 25031483
1-[2-(1-benzylindol-3-yl)acetyl]piperidine-4-carboxamide
CID 41108899
methyl 1-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]acetyl]piperidine-4-carboxylate
CID 41108918
N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]cycloheptanamine
CID 124895563
ethyl 4-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]acetyl]piperazine-1-carboxylate
CID 41108922
2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
CID 70294628
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
2-[1-[(3-bromophenyl)methyl]indol-3-yl]acetic acid
CID 28599779
1-pyrrolidin-1-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]sulfanylethanone
CID 178072281
2-[2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylamino]ethoxy]ethanol
CID 124786059
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
N-[(3-chlorophenyl)methyl]-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 50803992

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone (CID 12004832) is 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone is O=C(Cc1cn(Cc2cccc(Cl)c2)c2ccccc12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone?
The InChIKey is CEFLYWLOGMIBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c24-20-9-7-8-18(14-20)16-26-17-19(21-10-3-4-11-22(21)26)15-23(27)25-12-5-1-2-6-13-25/h3-4,7-11,14,17H,1-2,5-6,12-13,15-16H2.
What are the key properties of 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone?
1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone has a molecular weight of 380.92 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-[(3-chlorophenyl)methyl]indol-3-yl]ethanone is sourced from PubChem (CID 12004832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).