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

C26H29Cl2N7O5S — CID 157177705

IUPAC4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.O=C(O)C1CCc2[nH]c3ncnc(Cl)c3c2C1
InChIInChI=1S/C15H19ClN4O3S.C11H10ClN3O2/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;12-9-8-6-3-5(11(16)17)1-2-7(6)15-10(8)14-4-13-9/h8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20);4-5H,1-3H2,(H,16,17)(H,13,14,15)
InChIKeyAOFATGGIWHJSOM-UHFFFAOYSA-N
MW622.54 g/mol
LogP3.07
Rot. Bonds6

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

4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (PubChem CID 157177705) has the molecular formula C26H29Cl2N7O5S and a molecular weight of 622.54 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
PubChem CID157177705
Molecular FormulaC26H29Cl2N7O5S
Molecular Weight622.54 g/mol
Exact Mass621.13
IUPAC Name4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.O=C(O)C1CCc2[nH]c3ncnc(Cl)c3c2C1
InChIInChI=1S/C15H19ClN4O3S.C11H10ClN3O2/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;12-9-8-6-3-5(11(16)17)1-2-7(6)15-10(8)14-4-13-9/h8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20);4-5H,1-3H2,(H,16,17)(H,13,14,15)
InChIKeyAOFATGGIWHJSOM-UHFFFAOYSA-N
XLogP3.07
TPSA183.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.54
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid with MolForge

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Related Compounds

(6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062260
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 157419539
2-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl)-N-(3-methylsulfonylpropyl)acetamide
CID 123984863
4-chloro-N-(3-methylsulfinylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 163483217
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 160680338
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(5-fluoro-2-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159568357
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 160580880
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 158961107
4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062168
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 160910819
(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062561
(6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062918

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The IUPAC name of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (CID 157177705) is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.
What is the SMILES notation for 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The canonical SMILES for 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.O=C(O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.
What is the InChIKey of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The InChIKey is AOFATGGIWHJSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O3S.C11H10ClN3O2/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;12-9-8-6-3-5(11(16)17)1-2-7(6)15-10(8)14-4-13-9/h8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20);4-5H,1-3H2,(H,16,17)(H,13,14,15).
What are the key properties of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid has a molecular weight of 622.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is sourced from PubChem (CID 157177705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).