(E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate

C27H34N2O7 — CID 20838274

IUPAC(E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate
SMILESCCOC1(c2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28N2O2.C4H4O4.H2O/c1-2-27-23(19-11-5-3-6-12-19)20-13-7-8-14-21(20)25(22(23)26)18-17-24-15-9-4-10-16-24;5-3(6)1-2-4(7)8;/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;
InChIKeyYAYRXFJOCMFAFL-JITBQSAISA-N
MW498.58 g/mol
LogP2.69
Rot. Bonds8

About (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate

(E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate (PubChem CID 20838274) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate
PubChem CID20838274
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate
SMILESCCOC1(c2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28N2O2.C4H4O4.H2O/c1-2-27-23(19-11-5-3-6-12-19)20-13-7-8-14-21(20)25(22(23)26)18-17-24-15-9-4-10-16-24;5-3(6)1-2-4(7)8;/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;
InChIKeyYAYRXFJOCMFAFL-JITBQSAISA-N
XLogP2.69
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
CID 6444800
3,3-dimethyl-1-(2-pyrrolidin-1-ylethyl)-4H-quinoxalin-2-one
CID 82157117
(3R)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356397
(3S)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356398
N-[1-[2-(3,3-dimethyl-2-oxoindol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide
CID 19772611
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
CID 14651583
(3S)-3-hydroxy-3-(2-oxopropyl)-1-(piperidin-1-ylmethyl)indol-2-one
CID 748064
ethyl 4-[3-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]indol-1-yl]propyl]piperazine-1-carboxylate;dihydrochloride
CID 139786162
2-[2,2-diphenyl-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl]acetamide
CID 70460207
(Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate
CID 20838136
ethyl 1-[2-(9-phenylxanthen-9-yl)oxyethyl]piperidine-3-carboxylate
CID 10434259
1-[2-(9-phenylfluoren-9-yl)oxyethyl]piperidine-3-carboxylic acid
CID 10387048

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate?
The IUPAC name of (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate (CID 20838274) is (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate.
What is the SMILES notation for (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate?
The canonical SMILES for (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate is CCOC1(c2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21.O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate?
The InChIKey is YAYRXFJOCMFAFL-JITBQSAISA-N. The full InChI is InChI=1S/C23H28N2O2.C4H4O4.H2O/c1-2-27-23(19-11-5-3-6-12-19)20-13-7-8-14-21(20)25(22(23)26)18-17-24-15-9-4-10-16-24;5-3(6)1-2-4(7)8;/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate?
(E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate has a molecular weight of 498.58 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one;hydrate is sourced from PubChem (CID 20838274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).