3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

C27H29FN4O3 — CID 144619865

IUPAC3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCC1(C)CN(C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)c2ccc(CN3CCOCC3)c(F)c21
InChIInChI=1S/C27H29FN4O3/c1-27(2)17-32(22-7-6-19(25(28)24(22)27)15-30-8-10-35-11-9-30)26(34)20-13-23(33)31(16-20)21-5-3-4-18(12-21)14-29/h3-7,12,20H,8-11,13,15-17H2,1-2H3
InChIKeyKFEZUZYSMYPWDS-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.21
Rot. Bonds4

About 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 144619865) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID144619865
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCC1(C)CN(C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)c2ccc(CN3CCOCC3)c(F)c21
InChIInChI=1S/C27H29FN4O3/c1-27(2)17-32(22-7-6-19(25(28)24(22)27)15-30-8-10-35-11-9-30)26(34)20-13-23(33)31(16-20)21-5-3-4-18(12-21)14-29/h3-7,12,20H,8-11,13,15-17H2,1-2H3
InChIKeyKFEZUZYSMYPWDS-UHFFFAOYSA-N
XLogP3.21
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222258
3-[(4S)-4-[5-(chloromethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile;3-[(4S)-4-[5-(morpholin-4-ylmethyl)-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 159931689
3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile
CID 74222260
3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124524
3-[4-[3,3-dimethyl-5-(pyridin-3-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619833
3-[4-(5-bromo-6-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222177
3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124383
3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 118410442
3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619843
3-[(4S)-4-[5-[(3-methylimidazol-4-yl)methyl]-2,3-dihydroindole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124477
3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile
CID 90124525
3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124492

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 144619865) is 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is CC1(C)CN(C(=O)C2CC(=O)N(c3cccc(C#N)c3)C2)c2ccc(CN3CCOCC3)c(F)c21.
What is the InChIKey of 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is KFEZUZYSMYPWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-27(2)17-32(22-7-6-19(25(28)24(22)27)15-30-8-10-35-11-9-30)26(34)20-13-23(33)31(16-20)21-5-3-4-18(12-21)14-29/h3-7,12,20H,8-11,13,15-17H2,1-2H3.
What are the key properties of 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 476.55 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 144619865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).