methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

C21H20N2O5 — CID 70929343

IUPACmethyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c[nH]c2cccc(OC)c12)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O5/c1-26-18-10-6-9-16-19(18)15(12-22-16)11-17(20(24)27-2)23-21(25)28-13-14-7-4-3-5-8-14/h3-12,22H,13H2,1-2H3,(H,23,25)/b17-11+
InChIKeyOOLMEVVEIMLEME-GZTJUZNOSA-N
MW380.40 g/mol
LogP3.62
Rot. Bonds6

About methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 70929343) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID70929343
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c[nH]c2cccc(OC)c12)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H20N2O5/c1-26-18-10-6-9-16-19(18)15(12-22-16)11-17(20(24)27-2)23-21(25)28-13-14-7-4-3-5-8-14/h3-12,22H,13H2,1-2H3,(H,23,25)/b17-11+
InChIKeyOOLMEVVEIMLEME-GZTJUZNOSA-N
XLogP3.62
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate 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

methyl (Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 118470031
benzyl (2R)-2-amino-3-(4-methoxy-1H-indol-3-yl)propanoate
CID 102380446
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 161279684
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 10762012
4-methoxy-N-[(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]aniline
CID 174201538

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 70929343) is methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)/C(=C\c1c[nH]c2cccc(OC)c12)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is OOLMEVVEIMLEME-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-26-18-10-6-9-16-19(18)15(12-22-16)11-17(20(24)27-2)23-21(25)28-13-14-7-4-3-5-8-14/h3-12,22H,13H2,1-2H3,(H,23,25)/b17-11+.
What are the key properties of methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 70929343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).