N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide

C28H31N3O4S — CID 67465581

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3cccc(S(C)(=O)=O)c3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C28H31N3O4S/c1-16(2)31-15-18(4)26-23(27(32)29-14-24-17(3)10-19(5)30-28(24)33)12-21(13-25(26)31)20-8-7-9-22(11-20)36(6,34)35/h7-13,15-16H,14H2,1-6H3,(H,29,32)(H,30,33)
InChIKeyAFBOTNUINYFAOL-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.84
Rot. Bonds6

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide (PubChem CID 67465581) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide
PubChem CID67465581
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3cccc(S(C)(=O)=O)c3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C28H31N3O4S/c1-16(2)31-15-18(4)26-23(27(32)29-14-24-17(3)10-19(5)30-28(24)33)12-21(13-25(26)31)20-8-7-9-22(11-20)36(6,34)35/h7-13,15-16H,14H2,1-6H3,(H,29,32)(H,30,33)
InChIKeyAFBOTNUINYFAOL-UHFFFAOYSA-N
XLogP4.84
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide (CID 67465581) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3cccc(S(C)(=O)=O)c3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide?
The InChIKey is AFBOTNUINYFAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-16(2)31-15-18(4)26-23(27(32)29-14-24-17(3)10-19(5)30-28(24)33)12-21(13-25(26)31)20-8-7-9-22(11-20)36(6,34)35/h7-13,15-16H,14H2,1-6H3,(H,29,32)(H,30,33).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(3-methylsulfonylphenyl)-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 67465581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).