5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid

C29H24FN5O3S — CID 146350108

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(C(=O)NCc3nccs3)cc12
InChIInChI=1S/C29H24FN5O3S/c1-14(2)24-25(27(29(37)38)35-26(24)19-10-15(30)11-21-16(19)6-7-31-21)17-4-3-5-20-18(17)12-22(34-20)28(36)33-13-23-32-8-9-39-23/h3-12,14,31,34-35H,13H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyFSLWLJZZNAESAD-UHFFFAOYSA-N
MW541.61 g/mol
LogP6.66
Rot. Bonds7

About 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146350108) has the molecular formula C29H24FN5O3S and a molecular weight of 541.61 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID146350108
Molecular FormulaC29H24FN5O3S
Molecular Weight541.61 g/mol
Exact Mass541.16
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(C(=O)NCc3nccs3)cc12
InChIInChI=1S/C29H24FN5O3S/c1-14(2)24-25(27(29(37)38)35-26(24)19-10-15(30)11-21-16(19)6-7-31-21)17-4-3-5-20-18(17)12-22(34-20)28(36)33-13-23-32-8-9-39-23/h3-12,14,31,34-35H,13H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyFSLWLJZZNAESAD-UHFFFAOYSA-N
XLogP6.66
TPSA126.66 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 56.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 146350108) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]c(C(=O)NCc3nccs3)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is FSLWLJZZNAESAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O3S/c1-14(2)24-25(27(29(37)38)35-26(24)19-10-15(30)11-21-16(19)6-7-31-21)17-4-3-5-20-18(17)12-22(34-20)28(36)33-13-23-32-8-9-39-23/h3-12,14,31,34-35H,13H2,1-2H3,(H,33,36)(H,37,38).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 541.61 g/mol, XLogP of 6.66, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylmethylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).