3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C24H22N2O4 — CID 5329143

IUPAC3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIInChI=1S/C24H22N2O4/c1-14-17(7-9-23(27)28)13-25-21(14)12-20-19-8-6-16(11-22(19)26-24(20)29)15-4-3-5-18(10-15)30-2/h3-6,8,10-13,25H,7,9H2,1-2H3,(H,26,29)(H,27,28)/b20-12-
InChIKeyYAHVZVQVATYZMK-NDENLUEZSA-N
MW402.45 g/mol
LogP4.51
Rot. Bonds6

About 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329143) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329143
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIInChI=1S/C24H22N2O4/c1-14-17(7-9-23(27)28)13-25-21(14)12-20-19-8-6-16(11-22(19)26-24(20)29)15-4-3-5-18(10-15)30-2/h3-6,8,10-13,25H,7,9H2,1-2H3,(H,26,29)(H,27,28)/b20-12-
InChIKeyYAHVZVQVATYZMK-NDENLUEZSA-N
XLogP4.51
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxyindoleacetic acid
CID 18986
5-Methoxytryptophan
CID 151018
Go 6983
CID 3499
Del-22379
CID 11224574
A-432411
CID 10125830
3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 181137
NP603
CID 23625758
5-Benzyloxyindole-3-acetic acid
CID 96340
3-(5-methoxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327674
3-Substituted indolin-2-one 9c
CID 5329136
3-Substituted indolin-2-one 9d
CID 5329137
3-Substituted indolin-2-one 11d
CID 5329141

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 5329143) is 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1.
What is the InChIKey of 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is YAHVZVQVATYZMK-NDENLUEZSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-14-17(7-9-23(27)28)13-25-21(14)12-20-19-8-6-16(11-22(19)26-24(20)29)15-4-3-5-18(10-15)30-2/h3-6,8,10-13,25H,7,9H2,1-2H3,(H,26,29)(H,27,28)/b20-12-.
What are the key properties of 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).