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

C21H21ClN2S — CID 3353814

IUPAC4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(Cl)c2c(CCCCN)c(-c3csc4ccccc34)[nH]c12
InChIInChI=1S/C21H21ClN2S/c1-13-9-10-17(22)19-15(7-4-5-11-23)21(24-20(13)19)16-12-25-18-8-3-2-6-14(16)18/h2-3,6,8-10,12,24H,4-5,7,11,23H2,1H3
InChIKeyOYLDCDCKLRIJIP-UHFFFAOYSA-N
MW368.93 g/mol
LogP6.29
Rot. Bonds5

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

4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3353814) has the molecular formula C21H21ClN2S and a molecular weight of 368.93 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3353814
Molecular FormulaC21H21ClN2S
Molecular Weight368.93 g/mol
Exact Mass368.11
IUPAC Name4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(Cl)c2c(CCCCN)c(-c3csc4ccccc34)[nH]c12
InChIInChI=1S/C21H21ClN2S/c1-13-9-10-17(22)19-15(7-4-5-11-23)21(24-20(13)19)16-12-25-18-8-3-2-6-14(16)18/h2-3,6,8-10,12,24H,4-5,7,11,23H2,1H3
InChIKeyOYLDCDCKLRIJIP-UHFFFAOYSA-N
XLogP6.29
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.93
LogP ≤ 56.29
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-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795
4-[4-chloro-2-(1-methoxynaphthalen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3449714
4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4537398
4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5158000
4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137
4-(4,7-dichloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 5228525
3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
CID 3458963
4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5135611
4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5214084
4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3393614
4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3494496
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine (CID 3353814) is 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine is Cc1ccc(Cl)c2c(CCCCN)c(-c3csc4ccccc34)[nH]c12.
What is the InChIKey of 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is OYLDCDCKLRIJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2S/c1-13-9-10-17(22)19-15(7-4-5-11-23)21(24-20(13)19)16-12-25-18-8-3-2-6-14(16)18/h2-3,6,8-10,12,24H,4-5,7,11,23H2,1H3.
What are the key properties of 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 368.93 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3353814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).