3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine

C26H34ClN3S — CID 166658492

IUPAC3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
SMILESClc1ccc2[nH]cc(CCCNSc3ccc(CCCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C26H34ClN3S/c27-23-11-14-26-25(19-23)22(20-28-26)8-6-15-29-31-24-12-9-21(10-13-24)7-2-5-18-30-16-3-1-4-17-30/h9-14,19-20,28-29H,1-8,15-18H2
InChIKeyCUGCSVOFUWKTMP-UHFFFAOYSA-N
MW456.10 g/mol
LogP6.86
Rot. Bonds11

About 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine

3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine (PubChem CID 166658492) has the molecular formula C26H34ClN3S and a molecular weight of 456.10 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
PubChem CID166658492
Molecular FormulaC26H34ClN3S
Molecular Weight456.10 g/mol
Exact Mass455.22
IUPAC Name3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
SMILESClc1ccc2[nH]cc(CCCNSc3ccc(CCCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C26H34ClN3S/c27-23-11-14-26-25(19-23)22(20-28-26)8-6-15-29-31-24-12-9-21(10-13-24)7-2-5-18-30-16-3-1-4-17-30/h9-14,19-20,28-29H,1-8,15-18H2
InChIKeyCUGCSVOFUWKTMP-UHFFFAOYSA-N
XLogP6.86
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.10
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
CID 166658624
3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658512
1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 166658504
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 156806832
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
CID 18330282
N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 166658567
6-chloro-N-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenyl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 166658520
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 67974603
N-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 166658478
5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469
3-(5-chloro-1H-indol-3-yl)-N-ethylpropan-1-amine
CID 96674281
1-[3-[4-[3-(1H-indol-3-yl)propylamino]sulfanylphenoxy]propyl]piperidin-4-ol
CID 166658549

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine?
The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine (CID 166658492) is 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine is Clc1ccc2[nH]cc(CCCNSc3ccc(CCCCN4CCCCC4)cc3)c2c1.
What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine?
The InChIKey is CUGCSVOFUWKTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3S/c27-23-11-14-26-25(19-23)22(20-28-26)8-6-15-29-31-24-12-9-21(10-13-24)7-2-5-18-30-16-3-1-4-17-30/h9-14,19-20,28-29H,1-8,15-18H2.
What are the key properties of 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine?
3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine has a molecular weight of 456.10 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-3-yl)-N-[4-(4-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 166658492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).