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

C23H27N5O4S — CID 118062168

IUPAC4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCC(=O)c1ccc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)cc1
InChIInChI=1S/C23H27N5O4S/c1-14(29)15-4-7-17(8-5-15)27-21-20-18-12-16(23(30)24-10-3-11-33(2,31)32)6-9-19(18)28-22(20)26-13-25-21/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3,(H,24,30)(H2,25,26,27,28)
InChIKeyIJBKJUKKNRAAOG-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.56
Rot. Bonds8

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

4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062168) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062168
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCC(=O)c1ccc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)cc1
InChIInChI=1S/C23H27N5O4S/c1-14(29)15-4-7-17(8-5-15)27-21-20-18-12-16(23(30)24-10-3-11-33(2,31)32)6-9-19(18)28-22(20)26-13-25-21/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3,(H,24,30)(H2,25,26,27,28)
InChIKeyIJBKJUKKNRAAOG-UHFFFAOYSA-N
XLogP2.56
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062168) is 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CC(=O)c1ccc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)cc1.
What is the InChIKey of 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is IJBKJUKKNRAAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-14(29)15-4-7-17(8-5-15)27-21-20-18-12-16(23(30)24-10-3-11-33(2,31)32)6-9-19(18)28-22(20)26-13-25-21/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3,(H,24,30)(H2,25,26,27,28).
What are the key properties of 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).