2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone

C17H18ClN3OS — CID 87554755

IUPAC2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone
SMILESCC(C)(N)CSCC(=O)c1ccc2[nH]c3nc(Cl)ccc3c2c1
InChIInChI=1S/C17H18ClN3OS/c1-17(2,19)9-23-8-14(22)10-3-5-13-12(7-10)11-4-6-15(18)21-16(11)20-13/h3-7H,8-9,19H2,1-2H3,(H,20,21)
InChIKeyDQSZHFZWYIXQEI-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.02
Rot. Bonds5

About 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone

2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone (PubChem CID 87554755) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone
PubChem CID87554755
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone
SMILESCC(C)(N)CSCC(=O)c1ccc2[nH]c3nc(Cl)ccc3c2c1
InChIInChI=1S/C17H18ClN3OS/c1-17(2,19)9-23-8-14(22)10-3-5-13-12(7-10)11-4-6-15(18)21-16(11)20-13/h3-7H,8-9,19H2,1-2H3,(H,20,21)
InChIKeyDQSZHFZWYIXQEI-UHFFFAOYSA-N
XLogP4.02
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone?
The IUPAC name of 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone (CID 87554755) is 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone.
What is the SMILES notation for 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone?
The canonical SMILES for 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone is CC(C)(N)CSCC(=O)c1ccc2[nH]c3nc(Cl)ccc3c2c1.
What is the InChIKey of 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone?
The InChIKey is DQSZHFZWYIXQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-17(2,19)9-23-8-14(22)10-3-5-13-12(7-10)11-4-6-15(18)21-16(11)20-13/h3-7H,8-9,19H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone?
2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone has a molecular weight of 347.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-methylpropyl)sulfanyl-1-(2-chloro-9H-pyrido[2,3-b]indol-6-yl)ethanone is sourced from PubChem (CID 87554755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).