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

C35H40N4O3 — CID 59059459

IUPACN,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
SMILESCc1c(C(=O)N2CCC(N3CCCC3)CC2)c[nH]c1/C=C1\C(=O)Cc2cccc(-c3cccc(CC(=O)N(C)C)c3)c21
InChIInChI=1S/C35H40N4O3/c1-23-30(35(42)39-16-12-27(13-17-39)38-14-4-5-15-38)22-36-31(23)21-29-32(40)20-26-10-7-11-28(34(26)29)25-9-6-8-24(18-25)19-33(41)37(2)3/h6-11,18,21-22,27,36H,4-5,12-17,19-20H2,1-3H3/b29-21+
InChIKeyMTQPSCVZAMHLST-XHLNEMQHSA-N
MW564.73 g/mol
LogP4.99
Rot. Bonds6

About 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

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 (PubChem CID 59059459) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID59059459
Molecular FormulaC35H40N4O3
Molecular Weight564.73 g/mol
Exact Mass564.31
IUPAC NameN,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
SMILESCc1c(C(=O)N2CCC(N3CCCC3)CC2)c[nH]c1/C=C1\C(=O)Cc2cccc(-c3cccc(CC(=O)N(C)C)c3)c21
InChIInChI=1S/C35H40N4O3/c1-23-30(35(42)39-16-12-27(13-17-39)38-14-4-5-15-38)22-36-31(23)21-29-32(40)20-26-10-7-11-28(34(26)29)25-9-6-8-24(18-25)19-33(41)37(2)3/h6-11,18,21-22,27,36H,4-5,12-17,19-20H2,1-3H3/b29-21+
InChIKeyMTQPSCVZAMHLST-XHLNEMQHSA-N
XLogP4.99
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(3Z)-3-[[3-methyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-pyridin-4-yl-1H-indol-2-one
CID 10136401
1-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-one
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(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
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
[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551223
(4-cyclopentyl-1,4-diazepan-1-yl)-[3-[2-(hydroxymethyl)phenyl]phenyl]methanone
CID 119064582
[4-[4-(3-methylphenyl)-1,2-oxazol-5-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 135530440
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
2-[3-(2-fluorophenyl)phenyl]-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]ethanone
CID 58578359
[2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 46389328
6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68688973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)N2CCC(N3CCCC3)CC2)c[nH]c1/C=C1\C(=O)Cc2cccc(-c3cccc(CC(=O)N(C)C)c3)c21.
What is the InChIKey of 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?
The InChIKey is MTQPSCVZAMHLST-XHLNEMQHSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-23-30(35(42)39-16-12-27(13-17-39)38-14-4-5-15-38)22-36-31(23)21-29-32(40)20-26-10-7-11-28(34(26)29)25-9-6-8-24(18-25)19-33(41)37(2)3/h6-11,18,21-22,27,36H,4-5,12-17,19-20H2,1-3H3/b29-21+.
What are the key properties of 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?
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 has a molecular weight of 564.73 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59059459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).