ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate

C21H18N2O2 — CID 67355319

IUPACethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate
SMILESCCOC(=O)C=C(c1ccc2cc[nH]c2c1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18N2O2/c1-2-25-21(24)12-17(15-8-7-14-9-10-22-20(14)11-15)18-13-23-19-6-4-3-5-16(18)19/h3-13,22-23H,2H2,1H3
InChIKeyCBERPSZPFGZMFI-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.64
Rot. Bonds4

About ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate

ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate (PubChem CID 67355319) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate
PubChem CID67355319
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Nameethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate
SMILESCCOC(=O)C=C(c1ccc2cc[nH]c2c1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18N2O2/c1-2-25-21(24)12-17(15-8-7-14-9-10-22-20(14)11-15)18-13-23-19-6-4-3-5-16(18)19/h3-13,22-23H,2H2,1H3
InChIKeyCBERPSZPFGZMFI-UHFFFAOYSA-N
XLogP4.64
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-isocyano-1H-indol-6-yl)-3-phenylprop-2-enoate
CID 72573238
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670
ethyl (E)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
CID 67355654
ethyl (Z)-3-(7-fluoro-1H-indol-5-yl)-3-phenylprop-2-enoate
CID 59831746
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methylbut-2-enoate
CID 5137843
(2-naphthalen-2-yl-2-oxoethyl) 1H-indole-3-carboxylate
CID 27535021
ethyl 3-(4-methoxy-1H-indol-6-yl)-3-pyridin-2-ylprop-2-enoate
CID 67355594
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
ethyl 3-benzoyl-1H-indole-5-carboxylate
CID 10589798
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381
ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid
CID 157331243

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate (CID 67355319) is ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate is CCOC(=O)C=C(c1ccc2cc[nH]c2c1)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate?
The InChIKey is CBERPSZPFGZMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-2-25-21(24)12-17(15-8-7-14-9-10-22-20(14)11-15)18-13-23-19-6-4-3-5-16(18)19/h3-13,22-23H,2H2,1H3.
What are the key properties of ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate?
ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate has a molecular weight of 330.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-indol-3-yl)-3-(1H-indol-6-yl)prop-2-enoate is sourced from PubChem (CID 67355319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).