(2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide

C26H30ClFN4O4 — CID 163690469

IUPAC(2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
SMILESCOc1c(Cl)cc(F)c2[nH]c(C(=O)C[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@@H]3CC(C)(C)NC3=O)cc12
InChIInChI=1S/C26H30ClFN4O4/c1-26(2)11-15(25(35)32-26)7-16(12-29)30-24(34)14(6-13-4-5-13)8-21(33)20-9-17-22(31-20)19(28)10-18(27)23(17)36-3/h9-10,13-16,31H,4-8,11H2,1-3H3,(H,30,34)(H,32,35)/t14-,15-,16+/m1/s1
InChIKeyJSOACCGUUFEODF-OAGGEKHMSA-N
MW517.00 g/mol
LogP4.27
Rot. Bonds10

About (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide

(2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide (PubChem CID 163690469) has the molecular formula C26H30ClFN4O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
PubChem CID163690469
Molecular FormulaC26H30ClFN4O4
Molecular Weight517.00 g/mol
Exact Mass516.19
IUPAC Name(2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
SMILESCOc1c(Cl)cc(F)c2[nH]c(C(=O)C[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@@H]3CC(C)(C)NC3=O)cc12
InChIInChI=1S/C26H30ClFN4O4/c1-26(2)11-15(25(35)32-26)7-16(12-29)30-24(34)14(6-13-4-5-13)8-21(33)20-9-17-22(31-20)19(28)10-18(27)23(17)36-3/h9-10,13-16,31H,4-8,11H2,1-3H3,(H,30,34)(H,32,35)/t14-,15-,16+/m1/s1
InChIKeyJSOACCGUUFEODF-OAGGEKHMSA-N
XLogP4.27
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The IUPAC name of (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide (CID 163690469) is (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide.
What is the SMILES notation for (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The canonical SMILES for (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide is COc1c(Cl)cc(F)c2[nH]c(C(=O)C[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@@H]3CC(C)(C)NC3=O)cc12.
What is the InChIKey of (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
The InChIKey is JSOACCGUUFEODF-OAGGEKHMSA-N. The full InChI is InChI=1S/C26H30ClFN4O4/c1-26(2)11-15(25(35)32-26)7-16(12-29)30-24(34)14(6-13-4-5-13)8-21(33)20-9-17-22(31-20)19(28)10-18(27)23(17)36-3/h9-10,13-16,31H,4-8,11H2,1-3H3,(H,30,34)(H,32,35)/t14-,15-,16+/m1/s1.
What are the key properties of (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide?
(2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide has a molecular weight of 517.00 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-chloro-7-fluoro-4-methoxy-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide is sourced from PubChem (CID 163690469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).