4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine

C25H25ClN2 — CID 5214084

IUPAC4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1c(Cl)ccc2c(CCCCN)c(-c3ccccc3-c3ccccc3)[nH]c12
InChIInChI=1S/C25H25ClN2/c1-17-23(26)15-14-22-21(13-7-8-16-27)25(28-24(17)22)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-6,9-12,14-15,28H,7-8,13,16,27H2,1H3
InChIKeyXNIKNVAKMRMGBF-UHFFFAOYSA-N
MW388.94 g/mol
LogP6.75
Rot. Bonds6

About 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine

4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5214084) has the molecular formula C25H25ClN2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5214084
Molecular FormulaC25H25ClN2
Molecular Weight388.94 g/mol
Exact Mass388.17
IUPAC Name4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1c(Cl)ccc2c(CCCCN)c(-c3ccccc3-c3ccccc3)[nH]c12
InChIInChI=1S/C25H25ClN2/c1-17-23(26)15-14-22-21(13-7-8-16-27)25(28-24(17)22)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-6,9-12,14-15,28H,7-8,13,16,27H2,1H3
InChIKeyXNIKNVAKMRMGBF-UHFFFAOYSA-N
XLogP6.75
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 56.75
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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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine (CID 5214084) is 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine is Cc1c(Cl)ccc2c(CCCCN)c(-c3ccccc3-c3ccccc3)[nH]c12.
What is the InChIKey of 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is XNIKNVAKMRMGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2/c1-17-23(26)15-14-22-21(13-7-8-16-27)25(28-24(17)22)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-6,9-12,14-15,28H,7-8,13,16,27H2,1H3.
What are the key properties of 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 388.94 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5214084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).