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

C19H27N3O — CID 165344030

IUPAC2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone
SMILESCC(N)Cc1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C19H27N3O/c1-15(20)12-16-13-22(18-9-5-4-8-17(16)18)14-19(23)21-10-6-2-3-7-11-21/h4-5,8-9,13,15H,2-3,6-7,10-12,14,20H2,1H3
InChIKeyBMPCKTBBFVDDSK-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.93
Rot. Bonds4

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

2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone (PubChem CID 165344030) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone
PubChem CID165344030
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone
SMILESCC(N)Cc1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C19H27N3O/c1-15(20)12-16-13-22(18-9-5-4-8-17(16)18)14-19(23)21-10-6-2-3-7-11-21/h4-5,8-9,13,15H,2-3,6-7,10-12,14,20H2,1H3
InChIKeyBMPCKTBBFVDDSK-UHFFFAOYSA-N
XLogP2.93
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-aminopropyl)indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 170891339
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
2-[3-(methylaminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66408650
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
2-(3-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 49371096
2-[3-(aminomethyl)indol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66409685
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
1-(1-ethylindol-3-yl)propan-2-amine
CID 6484661
2,2-dimethyl-1-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]propan-1-one
CID 1095445
1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone
CID 18563345
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone (CID 165344030) is 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone is CC(N)Cc1cn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone?
The InChIKey is BMPCKTBBFVDDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-15(20)12-16-13-22(18-9-5-4-8-17(16)18)14-19(23)21-10-6-2-3-7-11-21/h4-5,8-9,13,15H,2-3,6-7,10-12,14,20H2,1H3.
What are the key properties of 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone?
2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone has a molecular weight of 313.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminopropyl)indol-1-yl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 165344030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).