2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C15H20N4O3S — CID 90015581

IUPAC2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCc1ncc2c3c([nH]c2n1)CCC(C(N)=O)C3
InChIInChI=1S/C15H20N4O3S/c1-23(21,22)6-2-3-13-17-8-11-10-7-9(14(16)20)4-5-12(10)18-15(11)19-13/h8-9H,2-7H2,1H3,(H2,16,20)(H,17,18,19)
InChIKeySZFVEUOCQBYQHJ-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.53
Rot. Bonds5

About 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 90015581) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID90015581
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCc1ncc2c3c([nH]c2n1)CCC(C(N)=O)C3
InChIInChI=1S/C15H20N4O3S/c1-23(21,22)6-2-3-13-17-8-11-10-7-9(14(16)20)4-5-12(10)18-15(11)19-13/h8-9H,2-7H2,1H3,(H2,16,20)(H,17,18,19)
InChIKeySZFVEUOCQBYQHJ-UHFFFAOYSA-N
XLogP0.53
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 90015581) is 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCc1ncc2c3c([nH]c2n1)CCC(C(N)=O)C3.
What is the InChIKey of 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is SZFVEUOCQBYQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-23(21,22)6-2-3-13-17-8-11-10-7-9(14(16)20)4-5-12(10)18-15(11)19-13/h8-9H,2-7H2,1H3,(H2,16,20)(H,17,18,19).
What are the key properties of 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 90015581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).