4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine

C20H22Cl2N2 — CID 5158000

IUPAC4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(C)c2c(CCCCN)c(-c3cccc(Cl)c3Cl)[nH]c12
InChIInChI=1S/C20H22Cl2N2/c1-12-9-10-13(2)19-17(12)14(6-3-4-11-23)20(24-19)15-7-5-8-16(21)18(15)22/h5,7-10,24H,3-4,6,11,23H2,1-2H3
InChIKeyBBOMTGBXXLJVKW-UHFFFAOYSA-N
MW361.32 g/mol
LogP6.04
Rot. Bonds5

About 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine

4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine (PubChem CID 5158000) has the molecular formula C20H22Cl2N2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine
PubChem CID5158000
Molecular FormulaC20H22Cl2N2
Molecular Weight361.32 g/mol
Exact Mass360.12
IUPAC Name4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(C)c2c(CCCCN)c(-c3cccc(Cl)c3Cl)[nH]c12
InChIInChI=1S/C20H22Cl2N2/c1-12-9-10-13(2)19-17(12)14(6-3-4-11-23)20(24-19)15-7-5-8-16(21)18(15)22/h5,7-10,24H,3-4,6,11,23H2,1-2H3
InChIKeyBBOMTGBXXLJVKW-UHFFFAOYSA-N
XLogP6.04
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 56.04
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-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine (CID 5158000) is 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine is Cc1ccc(C)c2c(CCCCN)c(-c3cccc(Cl)c3Cl)[nH]c12.
What is the InChIKey of 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is BBOMTGBXXLJVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2/c1-12-9-10-13(2)19-17(12)14(6-3-4-11-23)20(24-19)15-7-5-8-16(21)18(15)22/h5,7-10,24H,3-4,6,11,23H2,1-2H3.
What are the key properties of 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine?
4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 361.32 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5158000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).