(Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide

C24H28N4O5 — CID 70406277

IUPAC(Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2N2CCc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N4O.C4H4O4/c1-22-12-14-23(15-13-22)20(25)21-17-7-3-5-9-19(17)24-11-10-16-6-2-4-8-18(16)24;5-3(6)1-2-4(7)8/h2-9H,10-15H2,1H3,(H,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBQFHDWFKSIKXTK-BTJKTKAUSA-N
MW452.51 g/mol
LogP2.87
Rot. Bonds4

About (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide

(Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide (PubChem CID 70406277) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide
PubChem CID70406277
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name(Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2N2CCc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N4O.C4H4O4/c1-22-12-14-23(15-13-22)20(25)21-17-7-3-5-9-19(17)24-11-10-16-6-2-4-8-18(16)24;5-3(6)1-2-4(7)8/h2-9H,10-15H2,1H3,(H,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBQFHDWFKSIKXTK-BTJKTKAUSA-N
XLogP2.87
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyl-N-[2-(2,3-dihydroindol-1-yl)phenyl]piperazine-1-carboxamide
CID 112825895
(Z)-but-2-enedioic acid;N-[3-(2,3-dihydroindol-1-yl)-4-pyridinyl]acetamide
CID 67924334
N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 47033961
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823
N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
CID 11507872
3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
N-[2-(2,3-dihydroindol-1-yl)phenyl]furan-3-carboxamide
CID 43066807
N-[2-(2,3-dihydroindol-1-yl)phenyl]-2-thiophen-3-ylacetamide
CID 112820431
4-[[2-(2,3-dihydroindol-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122075877
(2S)-N-[2-(2,3-dihydroindol-1-yl)phenyl]-2-ethoxypropanamide
CID 95667067
(E)-N-[2-(2,3-dihydroindol-1-yl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 38748758

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide (CID 70406277) is (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2ccccc2N2CCc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is BQFHDWFKSIKXTK-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H24N4O.C4H4O4/c1-22-12-14-23(15-13-22)20(25)21-17-7-3-5-9-19(17)24-11-10-16-6-2-4-8-18(16)24;5-3(6)1-2-4(7)8/h2-9H,10-15H2,1H3,(H,21,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide?
(Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 70406277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).