(2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C26H31N3O4 — CID 10647182

IUPAC(2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2ccc3cc[nH]c3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H31N3O4/c1-4-13-28(2)23(30)16-29-15-21(19-6-5-17-11-12-27-22(17)14-19)24(26(31)32)25(29)18-7-9-20(33-3)10-8-18/h5-12,14,21,24-25,27H,4,13,15-16H2,1-3H3,(H,31,32)/t21-,24-,25+/m1/s1
InChIKeyNRUJAWOQJOGRKM-SDUSCBPUSA-N
MW449.55 g/mol
LogP3.89
Rot. Bonds8

About (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10647182) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID10647182
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(C)C(=O)CN1C[C@H](c2ccc3cc[nH]c3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H31N3O4/c1-4-13-28(2)23(30)16-29-15-21(19-6-5-17-11-12-27-22(17)14-19)24(26(31)32)25(29)18-7-9-20(33-3)10-8-18/h5-12,14,21,24-25,27H,4,13,15-16H2,1-3H3,(H,31,32)/t21-,24-,25+/m1/s1
InChIKeyNRUJAWOQJOGRKM-SDUSCBPUSA-N
XLogP3.89
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 10647182) is (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCN(C)C(=O)CN1C[C@H](c2ccc3cc[nH]c3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NRUJAWOQJOGRKM-SDUSCBPUSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-13-28(2)23(30)16-29-15-21(19-6-5-17-11-12-27-22(17)14-19)24(26(31)32)25(29)18-7-9-20(33-3)10-8-18/h5-12,14,21,24-25,27H,4,13,15-16H2,1-3H3,(H,31,32)/t21-,24-,25+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10647182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).