(2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one

C24H29N3O2 — CID 154994033

IUPAC(2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one
SMILESCC[C@H]1Cc2cc(N3CCCc4cc(C(=O)N5CCC(C)C5)[nH]c43)ccc2C1=O
InChIInChI=1S/C24H29N3O2/c1-3-16-11-18-12-19(6-7-20(18)22(16)28)27-9-4-5-17-13-21(25-23(17)27)24(29)26-10-8-15(2)14-26/h6-7,12-13,15-16,25H,3-5,8-11,14H2,1-2H3/t15?,16-/m0/s1
InChIKeySHSXHHPURHCJJC-LYKKTTPLSA-N
MW391.52 g/mol
LogP4.35
Rot. Bonds3

About (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one

(2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one (PubChem CID 154994033) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one
PubChem CID154994033
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one
SMILESCC[C@H]1Cc2cc(N3CCCc4cc(C(=O)N5CCC(C)C5)[nH]c43)ccc2C1=O
InChIInChI=1S/C24H29N3O2/c1-3-16-11-18-12-19(6-7-20(18)22(16)28)27-9-4-5-17-13-21(25-23(17)27)24(29)26-10-8-15(2)14-26/h6-7,12-13,15-16,25H,3-5,8-11,14H2,1-2H3/t15?,16-/m0/s1
InChIKeySHSXHHPURHCJJC-LYKKTTPLSA-N
XLogP4.35
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one with MolForge

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Related Compounds

[7-(4-butyl-3-ethylphenyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 154995108
[7-[3-methyl-4-(methyldiazenyl)phenyl]-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 154994240
3-methyl-7-[2-(piperidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]quinazolin-4-one
CID 154994483
2-(methoxymethyl)-5-[6-(piperidine-1-carbonyl)-3,4,7,8-tetrahydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroinden-1-one
CID 167390604
2-(2-methoxyethyl)-5-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroinden-1-one
CID 166886458
4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde
CID 166886523
(8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 154994252
2-[2-(oxetan-3-yl)ethyl]-5-[6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroinden-1-one
CID 166887023
4-(3-methylpyrrolidine-1-carbonyl)-3H-1,3-thiazol-2-one
CID 127895292
6-(3-ethyl-4-oxopiperidine-1-carbonyl)-1H-pyridin-2-one
CID 114040137
6-(2-ethylmorpholine-4-carbonyl)-1H-pyridin-2-one
CID 107261637
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one (CID 154994033) is (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one is CC[C@H]1Cc2cc(N3CCCc4cc(C(=O)N5CCC(C)C5)[nH]c43)ccc2C1=O.
What is the InChIKey of (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one?
The InChIKey is SHSXHHPURHCJJC-LYKKTTPLSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-3-16-11-18-12-19(6-7-20(18)22(16)28)27-9-4-5-17-13-21(25-23(17)27)24(29)26-10-8-15(2)14-26/h6-7,12-13,15-16,25H,3-5,8-11,14H2,1-2H3/t15?,16-/m0/s1.
What are the key properties of (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one?
(2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one has a molecular weight of 391.52 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 154994033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).