5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid

C18H17FN2O3 — CID 175764617

IUPAC5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid
SMILESC=CC(=O)N1CC=C(c2c(F)cc(C(=O)O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C18H17FN2O3/c1-4-14(22)21-6-5-11(8-21)16-13(19)7-12(18(23)24)17-15(16)9(2)10(3)20-17/h4-5,7,20H,1,6,8H2,2-3H3,(H,23,24)
InChIKeyWGLFOUPMQCGHGJ-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.03
Rot. Bonds3

About 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid

5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid (PubChem CID 175764617) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid
PubChem CID175764617
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid
SMILESC=CC(=O)N1CC=C(c2c(F)cc(C(=O)O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C18H17FN2O3/c1-4-14(22)21-6-5-11(8-21)16-13(19)7-12(18(23)24)17-15(16)9(2)10(3)20-17/h4-5,7,20H,1,6,8H2,2-3H3,(H,23,24)
InChIKeyWGLFOUPMQCGHGJ-UHFFFAOYSA-N
XLogP3.03
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
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 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid?
The IUPAC name of 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid (CID 175764617) is 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid is C=CC(=O)N1CC=C(c2c(F)cc(C(=O)O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid?
The InChIKey is WGLFOUPMQCGHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-4-14(22)21-6-5-11(8-21)16-13(19)7-12(18(23)24)17-15(16)9(2)10(3)20-17/h4-5,7,20H,1,6,8H2,2-3H3,(H,23,24).
What are the key properties of 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid?
5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid has a molecular weight of 328.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 175764617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).