3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

C30H30FN3O3 — CID 121438428

IUPAC3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(F)cc3N3CCCC3)cc12
InChIInChI=1S/C30H30FN3O3/c31-23-10-11-24(27(18-23)34-14-4-5-15-34)30(21-6-2-1-3-7-21)33-28(35)17-20-8-12-26-25(16-20)22(19-32-26)9-13-29(36)37/h1-3,6-8,10-12,16,18-19,30,32H,4-5,9,13-15,17H2,(H,33,35)(H,36,37)
InChIKeyKMKFXCHJSVMPKD-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.37
Rot. Bonds9

About 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (PubChem CID 121438428) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
PubChem CID121438428
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(F)cc3N3CCCC3)cc12
InChIInChI=1S/C30H30FN3O3/c31-23-10-11-24(27(18-23)34-14-4-5-15-34)30(21-6-2-1-3-7-21)33-28(35)17-20-8-12-26-25(16-20)22(19-32-26)9-13-29(36)37/h1-3,6-8,10-12,16,18-19,30,32H,4-5,9,13-15,17H2,(H,33,35)(H,36,37)
InChIKeyKMKFXCHJSVMPKD-UHFFFAOYSA-N
XLogP5.37
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
CID 121438223
tert-butyl 3-[5-[2-[[(4-cyano-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438242
3-[5-[2-[[(4-methyl-2-piperidin-1-ylphenyl)-(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438275
3-[5-[2-[[(4-bromo-2-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438297
3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438366
3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438491
3-[5-[2-[1-(4-methyl-2-piperidin-1-ylphenyl)pentylamino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438271
methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
CID 121438324
tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438620
3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 10899794
methyl 2-[5-[2-oxo-2-[[phenyl-(3-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetate
CID 121438412
3-[5-[[phenyl-(2-piperidin-1-ylphenyl)methyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 121438160

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (CID 121438428) is 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is O=C(O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(F)cc3N3CCCC3)cc12.
What is the InChIKey of 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The InChIKey is KMKFXCHJSVMPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c31-23-10-11-24(27(18-23)34-14-4-5-15-34)30(21-6-2-1-3-7-21)33-28(35)17-20-8-12-26-25(16-20)22(19-32-26)9-13-29(36)37/h1-3,6-8,10-12,16,18-19,30,32H,4-5,9,13-15,17H2,(H,33,35)(H,36,37).
What are the key properties of 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 499.59 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 121438428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).