N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C25H31N5O3S — CID 118061493

IUPACN-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CCCC5)c3c2C1
InChIInChI=1S/C25H31N5O3S/c1-34(32,33)13-5-12-26-25(31)17-10-11-21-19(14-17)22-23(27-15-28-24(22)30-21)29-20-9-4-7-16-6-2-3-8-18(16)20/h4,7,9,15,17H,2-3,5-6,8,10-14H2,1H3,(H,26,31)(H2,27,28,29,30)
InChIKeyKFWGTZRSVJLVKM-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.24
Rot. Bonds7

About N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118061493) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118061493
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CCCC5)c3c2C1
InChIInChI=1S/C25H31N5O3S/c1-34(32,33)13-5-12-26-25(31)17-10-11-21-19(14-17)22-23(27-15-28-24(22)30-21)29-20-9-4-7-16-6-2-3-8-18(16)20/h4,7,9,15,17H,2-3,5-6,8,10-14H2,1H3,(H,26,31)(H2,27,28,29,30)
InChIKeyKFWGTZRSVJLVKM-UHFFFAOYSA-N
XLogP3.24
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118061493) is N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cccc5c4CCCC5)c3c2C1.
What is the InChIKey of N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is KFWGTZRSVJLVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-34(32,33)13-5-12-26-25(31)17-10-11-21-19(14-17)22-23(27-15-28-24(22)30-21)29-20-9-4-7-16-6-2-3-8-18(16)20/h4,7,9,15,17H,2-3,5-6,8,10-14H2,1H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118061493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).