(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one

C26H28ClN5O2 — CID 144619835

IUPAC(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
SMILESCC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(N)c3)C2)c2cc(Cl)c(CCn3ccnc3)cc21
InChIInChI=1S/C26H28ClN5O2/c1-26(2)15-32(23-13-22(27)17(10-21(23)26)6-8-30-9-7-29-16-30)25(34)18-11-24(33)31(14-18)20-5-3-4-19(28)12-20/h3-5,7,9-10,12-13,16,18H,6,8,11,14-15,28H2,1-2H3/t18-/m0/s1
InChIKeyZKKIZMHWQGABOC-SFHVURJKSA-N
MW478.00 g/mol
LogP4.04
Rot. Bonds5

About (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one

(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one (PubChem CID 144619835) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
PubChem CID144619835
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
SMILESCC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(N)c3)C2)c2cc(Cl)c(CCn3ccnc3)cc21
InChIInChI=1S/C26H28ClN5O2/c1-26(2)15-32(23-13-22(27)17(10-21(23)26)6-8-30-9-7-29-16-30)25(34)18-11-24(33)31(14-18)20-5-3-4-19(28)12-20/h3-5,7,9-10,12-13,16,18H,6,8,11,14-15,28H2,1-2H3/t18-/m0/s1
InChIKeyZKKIZMHWQGABOC-SFHVURJKSA-N
XLogP4.04
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124492
1-(3-chlorophenyl)-4-[5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123647441
1-(3-aminophenyl)-4-[[6-chloro-5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indol-1-yl]-hydroxymethyl]pyrrolidin-2-one
CID 123141031
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123777089
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123411124
3-[4-(5-bromo-6-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222177
methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate
CID 123577417
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
1-(3-aminophenyl)-4-[3-methyl-5-(2-pyrimidin-5-ylethyl)-2,3-dihydroindole-1-carbonyl]pyrrolidin-2-one
CID 123969055

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one (CID 144619835) is (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one is CC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(N)c3)C2)c2cc(Cl)c(CCn3ccnc3)cc21.
What is the InChIKey of (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one?
The InChIKey is ZKKIZMHWQGABOC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-26(2)15-32(23-13-22(27)17(10-21(23)26)6-8-30-9-7-29-16-30)25(34)18-11-24(33)31(14-18)20-5-3-4-19(28)12-20/h3-5,7,9-10,12-13,16,18H,6,8,11,14-15,28H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one has a molecular weight of 478.00 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-aminophenyl)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 144619835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).