N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C24H27N5O4S — CID 158602859

IUPACN-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CCC5=O)c3c2C1
InChIInChI=1S/C24H27N5O4S/c1-34(32,33)11-3-10-25-24(31)14-6-8-19-17(12-14)21-22(26-13-27-23(21)29-19)28-18-5-2-4-16-15(18)7-9-20(16)30/h2,4-5,13-14H,3,6-12H2,1H3,(H,25,31)(H2,26,27,28,29)
InChIKeyJZRHTDDKUSPARR-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.49
Rot. Bonds7

About N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 158602859) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID158602859
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC NameN-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CCC5=O)c3c2C1
InChIInChI=1S/C24H27N5O4S/c1-34(32,33)11-3-10-25-24(31)14-6-8-19-17(12-14)21-22(26-13-27-23(21)29-19)28-18-5-2-4-16-15(18)7-9-20(16)30/h2,4-5,13-14H,3,6-12H2,1H3,(H,25,31)(H2,26,27,28,29)
InChIKeyJZRHTDDKUSPARR-UHFFFAOYSA-N
XLogP2.49
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 158602859) is N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CCC5=O)c3c2C1.
What is the InChIKey of N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is JZRHTDDKUSPARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-34(32,33)11-3-10-25-24(31)14-6-8-19-17(12-14)21-22(26-13-27-23(21)29-19)28-18-5-2-4-16-15(18)7-9-20(16)30/h2,4-5,13-14H,3,6-12H2,1H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 158602859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).