4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine

C21H26N2 — CID 4603225

IUPAC4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(-c2[nH]c3c(C)cc(C)cc3c2CCCCN)cc1
InChIInChI=1S/C21H26N2/c1-14-7-9-17(10-8-14)21-18(6-4-5-11-22)19-13-15(2)12-16(3)20(19)23-21/h7-10,12-13,23H,4-6,11,22H2,1-3H3
InChIKeyUIAAQVXMFRCNMU-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.04
Rot. Bonds5

About 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine

4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4603225) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4603225
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(-c2[nH]c3c(C)cc(C)cc3c2CCCCN)cc1
InChIInChI=1S/C21H26N2/c1-14-7-9-17(10-8-14)21-18(6-4-5-11-22)19-13-15(2)12-16(3)20(19)23-21/h7-10,12-13,23H,4-6,11,22H2,1-3H3
InChIKeyUIAAQVXMFRCNMU-UHFFFAOYSA-N
XLogP5.04
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.04
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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Related Compounds

4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4566691
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5140207
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3991450
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[2-(3-chloro-4-pyridinyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4689864
4-[2-(3-chloro-2-pyridinyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3434232
2-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 4569862
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[2-(4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3458945

Frequently Asked Questions

What is the IUPAC name of 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine (CID 4603225) is 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine is Cc1ccc(-c2[nH]c3c(C)cc(C)cc3c2CCCCN)cc1.
What is the InChIKey of 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is UIAAQVXMFRCNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-14-7-9-17(10-8-14)21-18(6-4-5-11-22)19-13-15(2)12-16(3)20(19)23-21/h7-10,12-13,23H,4-6,11,22H2,1-3H3.
What are the key properties of 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 306.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4603225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).