5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C28H24FN3O3 — CID 146350088

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c3c(c12)CCCC3=O
InChIInChI=1S/C28H24FN3O3/c1-13(2)22-24(16-5-3-7-19-23(16)17-6-4-8-21(33)25(17)31-19)27(28(34)35)32-26(22)18-11-14(29)12-20-15(18)9-10-30-20/h3,5,7,9-13,30-32H,4,6,8H2,1-2H3,(H,34,35)
InChIKeyXROQFCIJTMTZKZ-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.79
Rot. Bonds4

About 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350088) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350088
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c3c(c12)CCCC3=O
InChIInChI=1S/C28H24FN3O3/c1-13(2)22-24(16-5-3-7-19-23(16)17-6-4-8-21(33)25(17)31-19)27(28(34)35)32-26(22)18-11-14(29)12-20-15(18)9-10-30-20/h3,5,7,9-13,30-32H,4,6,8H2,1-2H3,(H,34,35)
InChIKeyXROQFCIJTMTZKZ-UHFFFAOYSA-N
XLogP6.79
TPSA101.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350088) is 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c3c(c12)CCCC3=O.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is XROQFCIJTMTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-13(2)22-24(16-5-3-7-19-23(16)17-6-4-8-21(33)25(17)31-19)27(28(34)35)32-26(22)18-11-14(29)12-20-15(18)9-10-30-20/h3,5,7,9-13,30-32H,4,6,8H2,1-2H3,(H,34,35).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 6.79, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).