3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

C27H26ClN5O2 — CID 90124492

IUPAC3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c2cc(Cl)c(CCn3ccnc3)cc21
InChIInChI=1S/C27H26ClN5O2/c1-27(2)16-33(24-13-23(28)19(11-22(24)27)6-8-31-9-7-30-17-31)26(35)20-12-25(34)32(15-20)21-5-3-4-18(10-21)14-29/h3-5,7,9-11,13,17,20H,6,8,12,15-16H2,1-2H3/t20-/m0/s1
InChIKeyOKAVVBBXTJEEIA-FQEVSTJZSA-N
MW487.99 g/mol
LogP4.33
Rot. Bonds5

About 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile

3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 90124492) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID90124492
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c2cc(Cl)c(CCn3ccnc3)cc21
InChIInChI=1S/C27H26ClN5O2/c1-27(2)16-33(24-13-23(28)19(11-22(24)27)6-8-31-9-7-30-17-31)26(35)20-12-25(34)32(15-20)21-5-3-4-18(10-21)14-29/h3-5,7,9-11,13,17,20H,6,8,12,15-16H2,1-2H3/t20-/m0/s1
InChIKeyOKAVVBBXTJEEIA-FQEVSTJZSA-N
XLogP4.33
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 144619835
3-[4-(5-bromo-6-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222177
1-(3-chlorophenyl)-4-[5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123647441
3-[4-[3,3-dimethyl-5-(pyridin-3-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619833
3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124524
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-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124383
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)-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-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222258
3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619865
1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one
CID 123141031

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 90124492) is 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is CC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c2cc(Cl)c(CCn3ccnc3)cc21.
What is the InChIKey of 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is OKAVVBBXTJEEIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c1-27(2)16-33(24-13-23(28)19(11-22(24)27)6-8-31-9-7-30-17-31)26(35)20-12-25(34)32(15-20)21-5-3-4-18(10-21)14-29/h3-5,7,9-11,13,17,20H,6,8,12,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 487.99 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 90124492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).