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

C15H20N4O3S — CID 90015582

IUPACN-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncncc3c2C1
InChIInChI=1S/C15H20N4O3S/c1-23(21,22)6-2-5-17-15(20)10-3-4-13-11(7-10)12-8-16-9-18-14(12)19-13/h8-10H,2-7H2,1H3,(H,17,20)(H,16,18,19)
InChIKeyYMWFWCCKWMMQJQ-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.61
Rot. Bonds5

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

N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 90015582) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID90015582
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC NameN-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncncc3c2C1
InChIInChI=1S/C15H20N4O3S/c1-23(21,22)6-2-5-17-15(20)10-3-4-13-11(7-10)12-8-16-9-18-14(12)19-13/h8-10H,2-7H2,1H3,(H,17,20)(H,16,18,19)
InChIKeyYMWFWCCKWMMQJQ-UHFFFAOYSA-N
XLogP0.61
TPSA104.81 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 ≤ 50.61
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 N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 90015582) is N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncncc3c2C1.
What is the InChIKey of N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is YMWFWCCKWMMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-23(21,22)6-2-5-17-15(20)10-3-4-13-11(7-10)12-8-16-9-18-14(12)19-13/h8-10H,2-7H2,1H3,(H,17,20)(H,16,18,19).
What are the key properties of N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N-(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 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 90015582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).