tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate

C25H28N2O4 — CID 169472974

IUPACtert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C=CCNC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C25H28N2O4/c1-25(2,3)31-23(28)17-27-16-20(21-13-7-8-14-22(21)27)12-9-15-26-24(29)30-18-19-10-5-4-6-11-19/h4-14,16H,15,17-18H2,1-3H3,(H,26,29)
InChIKeyLVPLCDQFUMCBLT-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate

tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate (PubChem CID 169472974) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate
PubChem CID169472974
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nametert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C=CCNC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C25H28N2O4/c1-25(2,3)31-23(28)17-27-16-20(21-13-7-8-14-22(21)27)12-9-15-26-24(29)30-18-19-10-5-4-6-11-19/h4-14,16H,15,17-18H2,1-3H3,(H,26,29)
InChIKeyLVPLCDQFUMCBLT-UHFFFAOYSA-N
XLogP4.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
2-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetic acid
CID 169470914
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 130476357
methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-c]pyridin-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 130476353
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
benzyl N-[3-(4-fluoronaphthalen-1-yl)prop-2-enyl]carbamate
CID 169472312
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[3-(5-amino-2-methylphenyl)prop-2-enyl]carbamate
CID 169471314
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate (CID 169472974) is tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(C=CCNC(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate?
The InChIKey is LVPLCDQFUMCBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-25(2,3)31-23(28)17-27-16-20(21-13-7-8-14-22(21)27)12-9-15-26-24(29)30-18-19-10-5-4-6-11-19/h4-14,16H,15,17-18H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate?
tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate has a molecular weight of 420.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate is sourced from PubChem (CID 169472974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).