4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine

C21H25ClN2O — CID 5217496

IUPAC4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Cl)cc1-c1[nH]c2c(C)c(C)ccc2c1CCCCN
InChIInChI=1S/C21H25ClN2O/c1-13-7-9-17-16(6-4-5-11-23)21(24-20(17)14(13)2)18-12-15(22)8-10-19(18)25-3/h7-10,12,24H,4-6,11,23H2,1-3H3
InChIKeyDSKYZQCNEBDLFW-UHFFFAOYSA-N
MW356.90 g/mol
LogP5.40
Rot. Bonds6

About 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine

4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine (PubChem CID 5217496) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
PubChem CID5217496
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Cl)cc1-c1[nH]c2c(C)c(C)ccc2c1CCCCN
InChIInChI=1S/C21H25ClN2O/c1-13-7-9-17-16(6-4-5-11-23)21(24-20(17)14(13)2)18-12-15(22)8-10-19(18)25-3/h7-10,12,24H,4-6,11,23H2,1-3H3
InChIKeyDSKYZQCNEBDLFW-UHFFFAOYSA-N
XLogP5.40
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 55.40
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-[2-(2,4-dichlorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5196949
2-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3378877
4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4233661
4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3561539
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[2-(2-chloro-4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217375
4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3985960
4-[2-(2-ethoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3902538
4-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]butan-1-amine
CID 3539638
4-[7-bromo-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3259628
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
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-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine (CID 5217496) is 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine is COc1ccc(Cl)cc1-c1[nH]c2c(C)c(C)ccc2c1CCCCN.
What is the InChIKey of 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is DSKYZQCNEBDLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-13-7-9-17-16(6-4-5-11-23)21(24-20(17)14(13)2)18-12-15(22)8-10-19(18)25-3/h7-10,12,24H,4-6,11,23H2,1-3H3.
What are the key properties of 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 356.90 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5217496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).