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

C15H19ClN4O3S — CID 118062260

IUPAC(6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Cl)c3c2C1
InChIInChI=1S/C15H19ClN4O3S/c1-24(22,23)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)/t9-/m0/s1
InChIKeyBDTZAWGKAOCFGB-VIFPVBQESA-N
MW370.86 g/mol
LogP1.27
Rot. Bonds5

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

(6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062260) has the molecular formula C15H19ClN4O3S and a molecular weight of 370.86 g/mol. Its IUPAC name is (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name(6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062260
Molecular FormulaC15H19ClN4O3S
Molecular Weight370.86 g/mol
Exact Mass370.09
IUPAC Name(6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Cl)c3c2C1
InChIInChI=1S/C15H19ClN4O3S/c1-24(22,23)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)/t9-/m0/s1
InChIKeyBDTZAWGKAOCFGB-VIFPVBQESA-N
XLogP1.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062260) is (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Cl)c3c2C1.
What is the InChIKey of (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is BDTZAWGKAOCFGB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19ClN4O3S/c1-24(22,23)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)/t9-/m0/s1.
What are the key properties of (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 370.86 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).