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

C29H27FN4O3 — CID 146350243

IUPAC3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-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-c1cc(C(=O)NCC2CC2)cc2[nH]ccc12
InChIInChI=1S/C29H27FN4O3/c1-14(2)24-25(20-9-16(10-22-18(20)5-7-31-22)28(35)33-13-15-3-4-15)27(29(36)37)34-26(24)21-11-17(30)12-23-19(21)6-8-32-23/h5-12,14-15,31-32,34H,3-4,13H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyKSIPCNRYDQMNAC-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.41
Rot. Bonds7

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

3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350243) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350243
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-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-c1cc(C(=O)NCC2CC2)cc2[nH]ccc12
InChIInChI=1S/C29H27FN4O3/c1-14(2)24-25(20-9-16(10-22-18(20)5-7-31-22)28(35)33-13-15-3-4-15)27(29(36)37)34-26(24)21-11-17(30)12-23-19(21)6-8-32-23/h5-12,14-15,31-32,34H,3-4,13H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyKSIPCNRYDQMNAC-UHFFFAOYSA-N
XLogP6.41
TPSA113.77 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350243) is 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-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-c1cc(C(=O)NCC2CC2)cc2[nH]ccc12.
What is the InChIKey of 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is KSIPCNRYDQMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-14(2)24-25(20-9-16(10-22-18(20)5-7-31-22)28(35)33-13-15-3-4-15)27(29(36)37)34-26(24)21-11-17(30)12-23-19(21)6-8-32-23/h5-12,14-15,31-32,34H,3-4,13H2,1-2H3,(H,33,35)(H,36,37).
What are the key properties of 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 498.56 g/mol, XLogP of 6.41, 7 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopropylmethylcarbamoyl)-1H-indol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).