ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate

C21H19ClN2O3 — CID 155516653

IUPACethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C21H19ClN2O3/c1-2-27-21(26)20-17(16-9-8-15(22)12-18(16)24-20)10-11-19(25)23-13-14-6-4-3-5-7-14/h3-12,24H,2,13H2,1H3,(H,23,25)/b11-10+
InChIKeyINVFPQXYYKHWNP-ZHACJKMWSA-N
MW382.85 g/mol
LogP4.33
Rot. Bonds6

About ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate

ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate (PubChem CID 155516653) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate
PubChem CID155516653
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Nameethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C21H19ClN2O3/c1-2-27-21(26)20-17(16-9-8-15(22)12-18(16)24-20)10-11-19(25)23-13-14-6-4-3-5-7-14/h3-12,24H,2,13H2,1H3,(H,23,25)/b11-10+
InChIKeyINVFPQXYYKHWNP-ZHACJKMWSA-N
XLogP4.33
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate (CID 155516653) is ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate?
The InChIKey is INVFPQXYYKHWNP-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-2-27-21(26)20-17(16-9-8-15(22)12-18(16)24-20)10-11-19(25)23-13-14-6-4-3-5-7-14/h3-12,24H,2,13H2,1H3,(H,23,25)/b11-10+.
What are the key properties of ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate?
ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 155516653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).