tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C34H38FN3O3 — CID 121438289

IUPACtert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(F)cc3N3CCCC3)cc12
InChIInChI=1S/C34H38FN3O3/c1-34(2,3)41-32(40)16-12-25-22-36-29-15-11-23(19-28(25)29)20-31(39)37-33(24-9-5-4-6-10-24)27-14-13-26(35)21-30(27)38-17-7-8-18-38/h4-6,9-11,13-15,19,21-22,33,36H,7-8,12,16-18,20H2,1-3H3,(H,37,39)
InChIKeyGDEPWFHTILZPPW-UHFFFAOYSA-N
MW555.69 g/mol
LogP6.63
Rot. Bonds9

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

tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438289) has the molecular formula C34H38FN3O3 and a molecular weight of 555.69 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
PubChem CID121438289
Molecular FormulaC34H38FN3O3
Molecular Weight555.69 g/mol
Exact Mass555.29
IUPAC Nametert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(F)cc3N3CCCC3)cc12
InChIInChI=1S/C34H38FN3O3/c1-34(2,3)41-32(40)16-12-25-22-36-29-15-11-23(19-28(25)29)20-31(39)37-33(24-9-5-4-6-10-24)27-14-13-26(35)21-30(27)38-17-7-8-18-38/h4-6,9-11,13-15,19,21-22,33,36H,7-8,12,16-18,20H2,1-3H3,(H,37,39)
InChIKeyGDEPWFHTILZPPW-UHFFFAOYSA-N
XLogP6.63
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-L-tryptophan, 2
CID 25201460
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 9848710
TRPM8 antagonist 2
CID 57055437
(2S)-2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]azaniumyl]-4-phenylbutanoate
CID 72200141
Ac-Pro-D-Phe(4-F)-Nle-Trp-NH2
CID 145987870
2-[[2-(4-fluorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16327462
Chaiyaphumine A
CID 86302630
N-[3-(1H-indol-3-yl)propanoyl]tryptophan
CID 4868739
Ac-D-Phe-Leu-Phe-Ile-Ile-Trp
CID 44321081
cyclo[Phe-D-Trp-Phe(4-F)-D-Pro]
CID 44583389
cyclo[Phe-D-Pro-Phe(4-F)-D-Trp]
CID 44583390
N-((1H-Indol-3-yl)acetyl)-L-tryptophan
CID 644228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438289) is tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is CC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3ccc(F)cc3N3CCCC3)cc12.
What is the InChIKey of tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?
The InChIKey is GDEPWFHTILZPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O3/c1-34(2,3)41-32(40)16-12-25-22-36-29-15-11-23(19-28(25)29)20-31(39)37-33(24-9-5-4-6-10-24)27-14-13-26(35)21-30(27)38-17-7-8-18-38/h4-6,9-11,13-15,19,21-22,33,36H,7-8,12,16-18,20H2,1-3H3,(H,37,39).
What are the key properties of tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?
tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 555.69 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).