2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid

C27H27BrN4O2 — CID 110165928

About 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid (PubChem CID 110165928) has the molecular formula C27H27BrN4O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
• PubChem CID: 110165928
• Molecular Formula: C27H27BrN4O2
• Molecular Weight: 519.44 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
• SMILES: Cn1cc(CCCc2nc(N3CCCC3c3cccc(Br)c3)ncc2C(=O)O)c2ccccc21
• InChI: InChI=1S/C27H27BrN4O2/c1-31-17-19(21-10-2-3-12-25(21)31)8-5-11-23-22(26(33)34)16-29-27(30-23)32-14-6-13-24(32)18-7-4-9-20(28)15-18/h2-4,7,9-10,12,15-17,24H,5-6,8,11,13-14H2,1H3,(H,33,34)
• InChIKey: CHQXSKBUZWHKPI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid (CID 110165928) is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid is Cn1cc(CCCc2nc(N3CCCC3c3cccc(Br)c3)ncc2C(=O)O)c2ccccc21.

What is the InChIKey of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?

The InChIKey is CHQXSKBUZWHKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O2/c1-31-17-19(21-10-2-3-12-25(21)31)8-5-11-23-22(26(33)34)16-29-27(30-23)32-14-6-13-24(32)18-7-4-9-20(28)15-18/h2-4,7,9-10,12,15-17,24H,5-6,8,11,13-14H2,1H3,(H,33,34).

What are the key properties of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid?

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid has a molecular weight of 519.44 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110165928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).