4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C31H31F2N3O3 — CID 91571654

IUPAC4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(C(=O)C2CCC[C@H]2CN2CC[C@@H](O)C2)c(C=C2C(=O)Nc3cccc(-c4cccc(F)c4F)c32)[nH]1
InChIInChI=1S/C31H31F2N3O3/c1-17-13-23(30(38)20-6-2-5-18(20)15-36-12-11-19(37)16-36)27(34-17)14-24-28-21(7-4-10-26(28)35-31(24)39)22-8-3-9-25(32)29(22)33/h3-4,7-10,13-14,18-20,34,37H,2,5-6,11-12,15-16H2,1H3,(H,35,39)/t18-,19+,20?/m0/s1
InChIKeyDSMZOVKCNRRDPW-ABZYKWASSA-N
MW531.60 g/mol
LogP5.43
Rot. Bonds6

About 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 91571654) has the molecular formula C31H31F2N3O3 and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID91571654
Molecular FormulaC31H31F2N3O3
Molecular Weight531.60 g/mol
Exact Mass531.23
IUPAC Name4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(C(=O)C2CCC[C@H]2CN2CC[C@@H](O)C2)c(C=C2C(=O)Nc3cccc(-c4cccc(F)c4F)c32)[nH]1
InChIInChI=1S/C31H31F2N3O3/c1-17-13-23(30(38)20-6-2-5-18(20)15-36-12-11-19(37)16-36)27(34-17)14-24-28-21(7-4-10-26(28)35-31(24)39)22-8-3-9-25(32)29(22)33/h3-4,7-10,13-14,18-20,34,37H,2,5-6,11-12,15-16H2,1H3,(H,35,39)/t18-,19+,20?/m0/s1
InChIKeyDSMZOVKCNRRDPW-ABZYKWASSA-N
XLogP5.43
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4-(2-fluorophenyl)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;(3R)-3-hydroxypyrrolidine-1-carbaldehyde
CID 142153429
4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637705
2-[2-[[4-(2-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 72637793
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
3-[[3,5-dimethyl-4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 72637754
5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72637570
4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 91456866
2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-morpholin-4-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 66607297
4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637552
2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 66608021
3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 72637782

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 91571654) is 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1cc(C(=O)C2CCC[C@H]2CN2CC[C@@H](O)C2)c(C=C2C(=O)Nc3cccc(-c4cccc(F)c4F)c32)[nH]1.
What is the InChIKey of 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is DSMZOVKCNRRDPW-ABZYKWASSA-N. The full InChI is InChI=1S/C31H31F2N3O3/c1-17-13-23(30(38)20-6-2-5-18(20)15-36-12-11-19(37)16-36)27(34-17)14-24-28-21(7-4-10-26(28)35-31(24)39)22-8-3-9-25(32)29(22)33/h3-4,7-10,13-14,18-20,34,37H,2,5-6,11-12,15-16H2,1H3,(H,35,39)/t18-,19+,20?/m0/s1.
What are the key properties of 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 531.60 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-3-[[3-[(2R)-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopentanecarbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 91571654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).