4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C18H20N2O3 — CID 110906536

IUPAC4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1C
InChIInChI=1S/C18H20N2O3/c1-9-15(11(3)21)10(2)19-16(9)18(23)20-17-13-7-5-4-6-12(13)8-14(17)22/h4-7,14,17,19,22H,8H2,1-3H3,(H,20,23)/t14-,17+/m0/s1
InChIKeySQCGERZTHWWZSH-WMLDXEAASA-N
MW312.37 g/mol
LogP2.22
Rot. Bonds3

About 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 110906536) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID110906536
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1C
InChIInChI=1S/C18H20N2O3/c1-9-15(11(3)21)10(2)19-16(9)18(23)20-17-13-7-5-4-6-12(13)8-14(17)22/h4-7,14,17,19,22H,8H2,1-3H3,(H,20,23)/t14-,17+/m0/s1
InChIKeySQCGERZTHWWZSH-WMLDXEAASA-N
XLogP2.22
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 111829594
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,3-dimethylbenzamide
CID 103816856
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 103816808
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,5-dimethyl-2-phenylfuran-3-carboxamide
CID 139012584
2,6-difluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816872
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 103816966
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylthiadiazole-5-carboxamide
CID 102739009
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylthiophene-3-carboxamide
CID 97065228
2-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 80711787
3-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-methylbenzamide
CID 111696432
5-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-methylbenzamide
CID 65311609

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 110906536) is 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1C.
What is the InChIKey of 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is SQCGERZTHWWZSH-WMLDXEAASA-N. The full InChI is InChI=1S/C18H20N2O3/c1-9-15(11(3)21)10(2)19-16(9)18(23)20-17-13-7-5-4-6-12(13)8-14(17)22/h4-7,14,17,19,22H,8H2,1-3H3,(H,20,23)/t14-,17+/m0/s1.
What are the key properties of 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 110906536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).