3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole

C17H25N3 — CID 96679408

IUPAC3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole
SMILESCc1ccc(C)c2c(CCN3CCCNCC3)c[nH]c12
InChIInChI=1S/C17H25N3/c1-13-4-5-14(2)17-16(13)15(12-19-17)6-10-20-9-3-7-18-8-11-20/h4-5,12,18-19H,3,6-11H2,1-2H3
InChIKeyVDHYTQXUMADLBY-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.62
Rot. Bonds3

About 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole

3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole (PubChem CID 96679408) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole.

Molecular Properties

Compound Name3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole
PubChem CID96679408
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole
SMILESCc1ccc(C)c2c(CCN3CCCNCC3)c[nH]c12
InChIInChI=1S/C17H25N3/c1-13-4-5-14(2)17-16(13)15(12-19-17)6-10-20-9-3-7-18-8-11-20/h4-5,12,18-19H,3,6-11H2,1-2H3
InChIKeyVDHYTQXUMADLBY-UHFFFAOYSA-N
XLogP2.62
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
2,3-dimethyl-6-(2-piperazin-1-ylethyl)phenol
CID 83896218
1-[(4,7-dimethyl-1H-indol-3-yl)methyl]piperazin-2-one
CID 84636672
1-[2-(2,3,5-trimethylphenyl)ethyl]piperazine
CID 117337037
1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane
CID 96669887
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
1-[2-(2-cyclopentyloxy-3,4-dimethylphenyl)ethyl]piperazine
CID 117487419
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
1-[2-(2,6-difluoro-3-methylphenyl)ethyl]piperazine
CID 117353486
1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117436770
1,4,7-trimethyl-3-(3-piperazin-1-ylpropyl)indole
CID 82502267

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole?
The IUPAC name of 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole (CID 96679408) is 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole.
What is the SMILES notation for 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole?
The canonical SMILES for 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole is Cc1ccc(C)c2c(CCN3CCCNCC3)c[nH]c12.
What is the InChIKey of 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole?
The InChIKey is VDHYTQXUMADLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-13-4-5-14(2)17-16(13)15(12-19-17)6-10-20-9-3-7-18-8-11-20/h4-5,12,18-19H,3,6-11H2,1-2H3.
What are the key properties of 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole?
3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole has a molecular weight of 271.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-diazepan-1-yl)ethyl]-4,7-dimethyl-1H-indole is sourced from PubChem (CID 96679408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).