N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide

C28H31N3O4S — CID 67467102

IUPACN-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide
SMILESCc1cc(Cc2ccccc2)c(CNC(=O)c2cc(S(C)(=O)=O)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C28H31N3O4S/c1-17(2)31-16-18(3)26-23(13-22(14-25(26)31)36(5,34)35)27(32)29-15-24-21(11-19(4)30-28(24)33)12-20-9-7-6-8-10-20/h6-11,13-14,16-17H,12,15H2,1-5H3,(H,29,32)(H,30,33)
InChIKeyMPQDEEPTVWKZNK-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.45
Rot. Bonds7

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

N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide (PubChem CID 67467102) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide
PubChem CID67467102
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC NameN-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide
SMILESCc1cc(Cc2ccccc2)c(CNC(=O)c2cc(S(C)(=O)=O)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C28H31N3O4S/c1-17(2)31-16-18(3)26-23(13-22(14-25(26)31)36(5,34)35)27(32)29-15-24-21(11-19(4)30-28(24)33)12-20-9-7-6-8-10-20/h6-11,13-14,16-17H,12,15H2,1-5H3,(H,29,32)(H,30,33)
InChIKeyMPQDEEPTVWKZNK-UHFFFAOYSA-N
XLogP4.45
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide (CID 67467102) is N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide is Cc1cc(Cc2ccccc2)c(CNC(=O)c2cc(S(C)(=O)=O)cc3c2c(C)cn3C(C)C)c(=O)[nH]1.
What is the InChIKey of N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide?
The InChIKey is MPQDEEPTVWKZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-17(2)31-16-18(3)26-23(13-22(14-25(26)31)36(5,34)35)27(32)29-15-24-21(11-19(4)30-28(24)33)12-20-9-7-6-8-10-20/h6-11,13-14,16-17H,12,15H2,1-5H3,(H,29,32)(H,30,33).
What are the key properties of N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide?
N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-methylsulfonyl-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 67467102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).