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

C29H28FN3O4 — CID 146350068

IUPAC3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(=O)O)c2c1
InChIInChI=1S/C29H28FN3O4/c1-14(2)16-9-20(19-6-8-33(13-24(34)35)23(19)10-16)26-25(15(3)4)27(32-28(26)29(36)37)21-11-17(30)12-22-18(21)5-7-31-22/h5-12,14-15,31-32H,13H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyNYSDIJHXMLAAEP-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.95
Rot. Bonds7

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

3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350068) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350068
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(=O)O)c2c1
InChIInChI=1S/C29H28FN3O4/c1-14(2)16-9-20(19-6-8-33(13-24(34)35)23(19)10-16)26-25(15(3)4)27(32-28(26)29(36)37)21-11-17(30)12-22-18(21)5-7-31-22/h5-12,14-15,31-32H,13H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyNYSDIJHXMLAAEP-UHFFFAOYSA-N
XLogP6.95
TPSA111.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350068) is 3-[1-(carboxymethyl)-6-propan-2-ylindol-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-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(=O)O)c2c1.
What is the InChIKey of 3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is NYSDIJHXMLAAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-14(2)16-9-20(19-6-8-33(13-24(34)35)23(19)10-16)26-25(15(3)4)27(32-28(26)29(36)37)21-11-17(30)12-22-18(21)5-7-31-22/h5-12,14-15,31-32H,13H2,1-4H3,(H,34,35)(H,36,37).
What are the key properties of 3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 6.95, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)-6-propan-2-ylindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).