(2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid

C35H32N2O7 — CID 130273828

About (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 130273828) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 130273828
• Molecular Formula: C35H32N2O7
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.22
• IUPAC Name: (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12
• InChI: InChI=1S/C35H32N2O7/c1-21-20-23(33(38)37-18-6-14-29(37)34(39)40)16-17-24(21)26-11-5-12-27-28(32(36-31(26)27)44-35(41)42)13-7-19-43-30-15-4-9-22-8-2-3-10-25(22)30/h2-5,8-12,15-17,20,29,36H,6-7,13-14,18-19H2,1H3,(H,39,40)(H,41,42)/t29-/m1/s1
• InChIKey: MTFPFRLFCNNLNF-GDLZYMKVSA-N
• XLogP: 7.05
• TPSA: 129.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid (CID 130273828) is (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid is Cc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12.

What is the InChIKey of (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MTFPFRLFCNNLNF-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H32N2O7/c1-21-20-23(33(38)37-18-6-14-29(37)34(39)40)16-17-24(21)26-11-5-12-27-28(32(36-31(26)27)44-35(41)42)13-7-19-43-30-15-4-9-22-8-2-3-10-25(22)30/h2-5,8-12,15-17,20,29,36H,6-7,13-14,18-19H2,1H3,(H,39,40)(H,41,42)/t29-/m1/s1.

What are the key properties of (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 592.65 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130273828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).