3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine

C22H24ClN3S — CID 23504830

IUPAC3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine
SMILESNc1ccc2c(c1)C(CN1CCC(c3c[nH]c4ccc(Cl)cc34)CC1)CS2
InChIInChI=1S/C22H24ClN3S/c23-16-1-3-21-19(9-16)20(11-25-21)14-5-7-26(8-6-14)12-15-13-27-22-4-2-17(24)10-18(15)22/h1-4,9-11,14-15,25H,5-8,12-13,24H2
InChIKeyRDACROLUNSMJLW-UHFFFAOYSA-N
MW397.98 g/mol
LogP5.47
Rot. Bonds3

About 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine

3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine (PubChem CID 23504830) has the molecular formula C22H24ClN3S and a molecular weight of 397.98 g/mol. Its IUPAC name is 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine
PubChem CID23504830
Molecular FormulaC22H24ClN3S
Molecular Weight397.98 g/mol
Exact Mass397.14
IUPAC Name3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine
SMILESNc1ccc2c(c1)C(CN1CCC(c3c[nH]c4ccc(Cl)cc34)CC1)CS2
InChIInChI=1S/C22H24ClN3S/c23-16-1-3-21-19(9-16)20(11-25-21)14-5-7-26(8-6-14)12-15-13-27-22-4-2-17(24)10-18(15)22/h1-4,9-11,14-15,25H,5-8,12-13,24H2
InChIKeyRDACROLUNSMJLW-UHFFFAOYSA-N
XLogP5.47
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.98
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;dihydrochloride
CID 22611495
(E)-but-2-enedioic acid;3-[1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)methyl]piperidin-4-yl]-5-fluoro-1H-indole
CID 18545878
4-(5-chloro-1H-indol-3-yl)cyclohexan-1-one
CID 18414110
3-[1-(cyclooctylmethyl)piperidin-4-yl]-5-fluoro-1H-indole
CID 16665917
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 113087483
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 113087458
5-chloro-3-[1-[2-[1-(2-methylphenyl)pyrazol-4-yl]ethyl]piperidin-4-yl]-1H-indole
CID 67754333
4-(5-chloro-1H-indol-3-yl)-N-cyclohexylpiperidine-1-carboxamide
CID 113087497
[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 113087464
4-[4-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]butyl]-3,4-dihydro-2H-1,2-benzoxazine
CID 10159346
3-(4-tert-butylcyclohexyl)-5-chloro-1H-indole
CID 106985287
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113087492

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine?
The IUPAC name of 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine (CID 23504830) is 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine.
What is the SMILES notation for 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine?
The canonical SMILES for 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine is Nc1ccc2c(c1)C(CN1CCC(c3c[nH]c4ccc(Cl)cc34)CC1)CS2.
What is the InChIKey of 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine?
The InChIKey is RDACROLUNSMJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3S/c23-16-1-3-21-19(9-16)20(11-25-21)14-5-7-26(8-6-14)12-15-13-27-22-4-2-17(24)10-18(15)22/h1-4,9-11,14-15,25H,5-8,12-13,24H2.
What are the key properties of 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine?
3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine has a molecular weight of 397.98 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]methyl]-2,3-dihydro-1-benzothiophen-5-amine is sourced from PubChem (CID 23504830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).