3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one

C29H32N4O3 — CID 91198061

IUPAC3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one
SMILESCc1c(C(=O)N2C[C@@H](C)N[C@@H](C)C2)c[nH]c1C=C1C(=O)Nc2cccc(-c3cccc(CCO)c3)c21
InChIInChI=1S/C29H32N4O3/c1-17-15-33(16-18(2)31-17)29(36)24-14-30-26(19(24)3)13-23-27-22(8-5-9-25(27)32-28(23)35)21-7-4-6-20(12-21)10-11-34/h4-9,12-14,17-18,30-31,34H,10-11,15-16H2,1-3H3,(H,32,35)/t17-,18+
InChIKeyPDSAOGAJUBQFGM-HDICACEKSA-N
MW484.60 g/mol
LogP3.84
Rot. Bonds5

About 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one

3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one (PubChem CID 91198061) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one
PubChem CID91198061
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one
SMILESCc1c(C(=O)N2C[C@@H](C)N[C@@H](C)C2)c[nH]c1C=C1C(=O)Nc2cccc(-c3cccc(CCO)c3)c21
InChIInChI=1S/C29H32N4O3/c1-17-15-33(16-18(2)31-17)29(36)24-14-30-26(19(24)3)13-23-27-22(8-5-9-25(27)32-28(23)35)21-7-4-6-20(12-21)10-11-34/h4-9,12-14,17-18,30-31,34H,10-11,15-16H2,1-3H3,(H,32,35)/t17-,18+
InChIKeyPDSAOGAJUBQFGM-HDICACEKSA-N
XLogP3.84
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid
CID 24942668
(3Z)-3-[[3-methyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-pyridin-4-yl-1H-indol-2-one
CID 10136401
2-[3-[(3Z)-3-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid
CID 142153330
5-[(Z)-[4-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-ethyl-N-(2-hydroxyethyl)-4-methyl-1H-pyrrole-3-carboxamide
CID 142153272
3-[[4-[2-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-2-oxoethyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 91245599
4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637552
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
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
N,N-dimethyl-2-[3-[(3Z)-3-[[3-methyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-inden-4-yl]phenyl]acetamide
CID 59059459
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 24942647
(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 10162527
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one?
The IUPAC name of 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one (CID 91198061) is 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one?
The canonical SMILES for 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one is Cc1c(C(=O)N2C[C@@H](C)N[C@@H](C)C2)c[nH]c1C=C1C(=O)Nc2cccc(-c3cccc(CCO)c3)c21.
What is the InChIKey of 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one?
The InChIKey is PDSAOGAJUBQFGM-HDICACEKSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-17-15-33(16-18(2)31-17)29(36)24-14-30-26(19(24)3)13-23-27-22(8-5-9-25(27)32-28(23)35)21-7-4-6-20(12-21)10-11-34/h4-9,12-14,17-18,30-31,34H,10-11,15-16H2,1-3H3,(H,32,35)/t17-,18+.
What are the key properties of 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one?
3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one has a molecular weight of 484.60 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-[3-(2-hydroxyethyl)phenyl]-1H-indol-2-one is sourced from PubChem (CID 91198061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).