4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine

C22H27ClN2 — CID 3340482

IUPAC4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3cccc(Cl)c3)c(CCCCN)c2c1
InChIInChI=1S/C22H27ClN2/c1-2-3-7-16-11-12-21-20(14-16)19(10-4-5-13-24)22(25-21)17-8-6-9-18(23)15-17/h6,8-9,11-12,14-15,25H,2-5,7,10,13,24H2,1H3
InChIKeyLRIMJZVYMVYFSI-UHFFFAOYSA-N
MW354.93 g/mol
LogP6.11
Rot. Bonds8

About 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine

4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3340482) has the molecular formula C22H27ClN2 and a molecular weight of 354.93 g/mol. Its IUPAC name is 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3340482
Molecular FormulaC22H27ClN2
Molecular Weight354.93 g/mol
Exact Mass354.19
IUPAC Name4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESCCCCc1ccc2[nH]c(-c3cccc(Cl)c3)c(CCCCN)c2c1
InChIInChI=1S/C22H27ClN2/c1-2-3-7-16-11-12-21-20(14-16)19(10-4-5-13-24)22(25-21)17-8-6-9-18(23)15-17/h6,8-9,11-12,14-15,25H,2-5,7,10,13,24H2,1H3
InChIKeyLRIMJZVYMVYFSI-UHFFFAOYSA-N
XLogP6.11
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.93
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-butyl-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3644424
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[5-butyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3914756
4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[2-(1-benzothiophen-2-yl)-5-butyl-1H-indol-3-yl]butan-1-amine
CID 4687429
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
4-[5-butyl-2-(2-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4287301
4-(5-chloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 3657414
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine (CID 3340482) is 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine is CCCCc1ccc2[nH]c(-c3cccc(Cl)c3)c(CCCCN)c2c1.
What is the InChIKey of 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is LRIMJZVYMVYFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2/c1-2-3-7-16-11-12-21-20(14-16)19(10-4-5-13-24)22(25-21)17-8-6-9-18(23)15-17/h6,8-9,11-12,14-15,25H,2-5,7,10,13,24H2,1H3.
What are the key properties of 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 354.93 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-(3-chlorophenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3340482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).