1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid

C27H25FN4O3 — CID 71088968

IUPAC1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid
SMILESCCCc1ccc2c(c1C)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc2c(N)c[nH]c2cc1F
InChIInChI=1S/C27H25FN4O3/c1-3-5-15-7-8-22-23(14(15)2)24(17-6-4-9-30-26(17)33)25(27(34)35)32(22)13-16-10-18-20(29)12-31-21(18)11-19(16)28/h4,6-12,31H,3,5,13,29H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyMOGONLZMZLOFTP-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.21
Rot. Bonds6

About 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid

1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid (PubChem CID 71088968) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid
PubChem CID71088968
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid
SMILESCCCc1ccc2c(c1C)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc2c(N)c[nH]c2cc1F
InChIInChI=1S/C27H25FN4O3/c1-3-5-15-7-8-22-23(14(15)2)24(17-6-4-9-30-26(17)33)25(27(34)35)32(22)13-16-10-18-20(29)12-31-21(18)11-19(16)28/h4,6-12,31H,3,5,13,29H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyMOGONLZMZLOFTP-UHFFFAOYSA-N
XLogP5.21
TPSA116.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid?
The IUPAC name of 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid (CID 71088968) is 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid?
The canonical SMILES for 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid is CCCc1ccc2c(c1C)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc2c(N)c[nH]c2cc1F.
What is the InChIKey of 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid?
The InChIKey is MOGONLZMZLOFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-3-5-15-7-8-22-23(14(15)2)24(17-6-4-9-30-26(17)33)25(27(34)35)32(22)13-16-10-18-20(29)12-31-21(18)11-19(16)28/h4,6-12,31H,3,5,13,29H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid?
1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-fluoro-1H-indol-5-yl)methyl]-4-methyl-3-(2-oxo-1H-pyridin-3-yl)-5-propylindole-2-carboxylic acid is sourced from PubChem (CID 71088968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).