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

C26H35ClN4S — CID 166658624

IUPAC3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
SMILESCN1CCN(CCCCc2ccc(SNCCCc3c[nH]c4ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C26H35ClN4S/c1-30-15-17-31(18-16-30)14-3-2-5-21-7-10-24(11-8-21)32-29-13-4-6-22-20-28-26-12-9-23(27)19-25(22)26/h7-12,19-20,28-29H,2-6,13-18H2,1H3
InChIKeyZRFIBJUCHXIASA-UHFFFAOYSA-N
MW471.11 g/mol
LogP5.62
Rot. Bonds11

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

3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine (PubChem CID 166658624) has the molecular formula C26H35ClN4S and a molecular weight of 471.11 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
PubChem CID166658624
Molecular FormulaC26H35ClN4S
Molecular Weight471.11 g/mol
Exact Mass470.23
IUPAC Name3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine
SMILESCN1CCN(CCCCc2ccc(SNCCCc3c[nH]c4ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C26H35ClN4S/c1-30-15-17-31(18-16-30)14-3-2-5-21-7-10-24(11-8-21)32-29-13-4-6-22-20-28-26-12-9-23(27)19-25(22)26/h7-12,19-20,28-29H,2-6,13-18H2,1H3
InChIKeyZRFIBJUCHXIASA-UHFFFAOYSA-N
XLogP5.62
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.11
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-piperidin-1-ylbutyl)phenyl]sulfanylpropan-1-amine
CID 166658492
3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658512
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-[4-[3-(4-ethylpiperazin-1-yl)propoxy]phenyl]sulfanyl-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 166658478
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]naphthalene-1-sulfonamide
CID 156806854
1-[4-[3-(5-chloro-1H-indol-3-yl)propylamino]sulfanylphenoxy]-3-piperazin-1-ylpropan-2-ol
CID 166658504
3-(5-chloro-1H-indol-3-yl)-N-ethylpropan-1-amine
CID 96674281
3-[4-(3-benzylpiperidin-1-yl)butyl]-5-chloro-1H-indole
CID 18330282
5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 156806832
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine?
The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine (CID 166658624) is 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine is CN1CCN(CCCCc2ccc(SNCCCc3c[nH]c4ccc(Cl)cc34)cc2)CC1.
What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine?
The InChIKey is ZRFIBJUCHXIASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4S/c1-30-15-17-31(18-16-30)14-3-2-5-21-7-10-24(11-8-21)32-29-13-4-6-22-20-28-26-12-9-23(27)19-25(22)26/h7-12,19-20,28-29H,2-6,13-18H2,1H3.
What are the key properties of 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine?
3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine has a molecular weight of 471.11 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-3-yl)-N-[4-[4-(4-methylpiperazin-1-yl)butyl]phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 166658624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).