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

C17H15ClN2O3 — CID 54319103

IUPAC3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c[nH]c1C=C1C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O3/c1-9-10(2-5-16(21)22)8-19-15(9)7-13-12-6-11(18)3-4-14(12)20-17(13)23/h3-4,6-8,19H,2,5H2,1H3,(H,20,23)(H,21,22)
InChIKeySQISXLYGNHYPKD-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.49
Rot. Bonds4

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

3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 54319103) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID54319103
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c[nH]c1C=C1C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O3/c1-9-10(2-5-16(21)22)8-19-15(9)7-13-12-6-11(18)3-4-14(12)20-17(13)23/h3-4,6-8,19H,2,5H2,1H3,(H,20,23)(H,21,22)
InChIKeySQISXLYGNHYPKD-UHFFFAOYSA-N
XLogP3.49
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 54319103) is 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is Cc1c(CCC(=O)O)c[nH]c1C=C1C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is SQISXLYGNHYPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-9-10(2-5-16(21)22)8-19-15(9)7-13-12-6-11(18)3-4-14(12)20-17(13)23/h3-4,6-8,19H,2,5H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 330.77 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 54319103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).