4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine

C26H28N2O — CID 4545221

IUPAC4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1c(C)cccc1-c1[nH]c2ccc(-c3ccccc3)cc2c1CCCCN
InChIInChI=1S/C26H28N2O/c1-18-9-8-13-22(26(18)29-2)25-21(12-6-7-16-27)23-17-20(14-15-24(23)28-25)19-10-4-3-5-11-19/h3-5,8-11,13-15,17,28H,6-7,12,16,27H2,1-2H3
InChIKeyIICBIINKPFLOHC-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.10
Rot. Bonds7

About 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine

4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine (PubChem CID 4545221) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine
PubChem CID4545221
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1c(C)cccc1-c1[nH]c2ccc(-c3ccccc3)cc2c1CCCCN
InChIInChI=1S/C26H28N2O/c1-18-9-8-13-22(26(18)29-2)25-21(12-6-7-16-27)23-17-20(14-15-24(23)28-25)19-10-4-3-5-11-19/h3-5,8-11,13-15,17,28H,6-7,12,16,27H2,1-2H3
InChIKeyIICBIINKPFLOHC-UHFFFAOYSA-N
XLogP6.10
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-ethyl-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3931993
4-[2-(2-methoxy-3-pyridinyl)-5-phenyl-1H-indol-3-yl]butan-1-amine
CID 3936271
4-[2-(8-methoxy-2-methylquinolin-5-yl)-5-phenyl-1H-indol-3-yl]butan-1-amine
CID 4281655
4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3991450
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[5-butyl-2-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]butan-1-amine
CID 5010457
4-[5,7-dichloro-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4222400
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[2-(2,3-dimethoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4214505

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine (CID 4545221) is 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine is COc1c(C)cccc1-c1[nH]c2ccc(-c3ccccc3)cc2c1CCCCN.
What is the InChIKey of 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is IICBIINKPFLOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-18-9-8-13-22(26(18)29-2)25-21(12-6-7-16-27)23-17-20(14-15-24(23)28-25)19-10-4-3-5-11-19/h3-5,8-11,13-15,17,28H,6-7,12,16,27H2,1-2H3.
What are the key properties of 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine?
4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 384.52 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4545221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).