4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid

C24H19F2N3O2 — CID 146315760

IUPAC4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCC(c1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]ccc12)C(F)F
InChIInChI=1S/C24H19F2N3O2/c1-12(23(25)26)19-20(15-4-2-6-17-13(15)8-10-27-17)22(24(30)31)29-21(19)16-5-3-7-18-14(16)9-11-28-18/h2-12,23,27-29H,1H3,(H,30,31)
InChIKeyJSYDMWDNPWVQQL-UHFFFAOYSA-N
MW419.43 g/mol
LogP6.38
Rot. Bonds5

About 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid

4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146315760) has the molecular formula C24H19F2N3O2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146315760
Molecular FormulaC24H19F2N3O2
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCC(c1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]ccc12)C(F)F
InChIInChI=1S/C24H19F2N3O2/c1-12(23(25)26)19-20(15-4-2-6-17-13(15)8-10-27-17)22(24(30)31)29-21(19)16-5-3-7-18-14(16)9-11-28-18/h2-12,23,27-29H,1H3,(H,30,31)
InChIKeyJSYDMWDNPWVQQL-UHFFFAOYSA-N
XLogP6.38
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146315760) is 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is CC(c1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2[nH]ccc12)C(F)F.
What is the InChIKey of 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is JSYDMWDNPWVQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2/c1-12(23(25)26)19-20(15-4-2-6-17-13(15)8-10-27-17)22(24(30)31)29-21(19)16-5-3-7-18-14(16)9-11-28-18/h2-12,23,27-29H,1H3,(H,30,31).
What are the key properties of 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 6.38, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoropropan-2-yl)-3,5-bis(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146315760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).