4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C15H19ClN4O2S — CID 163483217

IUPAC4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1
InChIInChI=1S/C15H19ClN4O2S/c1-23(22)6-2-5-17-15(21)9-3-4-11-10(7-9)12-13(16)18-8-19-14(12)20-11/h8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyCGJDRJIBAWHVLG-UHFFFAOYSA-N
MW354.86 g/mol
LogP1.60
Rot. Bonds5

About 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 163483217) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID163483217
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1
InChIInChI=1S/C15H19ClN4O2S/c1-23(22)6-2-5-17-15(21)9-3-4-11-10(7-9)12-13(16)18-8-19-14(12)20-11/h8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyCGJDRJIBAWHVLG-UHFFFAOYSA-N
XLogP1.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 163483217) is 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.
What is the InChIKey of 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is CGJDRJIBAWHVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-23(22)6-2-5-17-15(21)9-3-4-11-10(7-9)12-13(16)18-8-19-14(12)20-11/h8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 354.86 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 163483217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).