1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid

C24H27N3O4 — CID 70053002

IUPAC1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESNCCc1cn(CC(=O)N2CCCC2C(=O)O)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C24H27N3O4/c25-11-10-18-14-26(15-23(28)27-12-4-7-22(27)24(29)30)21-9-8-19(13-20(18)21)31-16-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,22H,4,7,10-12,15-16,25H2,(H,29,30)
InChIKeyYDXBUHGJAFGEDK-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.80
Rot. Bonds8

About 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70053002) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID70053002
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESNCCc1cn(CC(=O)N2CCCC2C(=O)O)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C24H27N3O4/c25-11-10-18-14-26(15-23(28)27-12-4-7-22(27)24(29)30)21-9-8-19(13-20(18)21)31-16-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,22H,4,7,10-12,15-16,25H2,(H,29,30)
InChIKeyYDXBUHGJAFGEDK-UHFFFAOYSA-N
XLogP2.80
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid
CID 70053001
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 86583593
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoate
CID 19372238
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid
CID 70053116
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-[2-[(2-phenoxyacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119356620
3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
CID 19372260
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 70053002) is 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid is NCCc1cn(CC(=O)N2CCCC2C(=O)O)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YDXBUHGJAFGEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c25-11-10-18-14-26(15-23(28)27-12-4-7-22(27)24(29)30)21-9-8-19(13-20(18)21)31-16-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,22H,4,7,10-12,15-16,25H2,(H,29,30).
What are the key properties of 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 421.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70053002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).