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

C19H24N2S — CID 5140207

IUPAC4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1cc(C)c2[nH]c(-c3sccc3C)c(CCCCN)c2c1
InChIInChI=1S/C19H24N2S/c1-12-10-14(3)17-16(11-12)15(6-4-5-8-20)18(21-17)19-13(2)7-9-22-19/h7,9-11,21H,4-6,8,20H2,1-3H3
InChIKeyZBCPMOTVPCJBTK-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.10
Rot. Bonds5

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

4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5140207) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID5140207
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1cc(C)c2[nH]c(-c3sccc3C)c(CCCCN)c2c1
InChIInChI=1S/C19H24N2S/c1-12-10-14(3)17-16(11-12)15(6-4-5-8-20)18(21-17)19-13(2)7-9-22-19/h7,9-11,21H,4-6,8,20H2,1-3H3
InChIKeyZBCPMOTVPCJBTK-UHFFFAOYSA-N
XLogP5.10
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4678903
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4566691
4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3264919
4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3991450
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
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3593841
4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3383373
4-(2,4,6-trimethylphenyl)butan-1-amine
CID 19966399

Frequently Asked Questions

What is the IUPAC name of 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine (CID 5140207) is 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine is Cc1cc(C)c2[nH]c(-c3sccc3C)c(CCCCN)c2c1.
What is the InChIKey of 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is ZBCPMOTVPCJBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-12-10-14(3)17-16(11-12)15(6-4-5-8-20)18(21-17)19-13(2)7-9-22-19/h7,9-11,21H,4-6,8,20H2,1-3H3.
What are the key properties of 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 312.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5140207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).