ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate

C26H26Cl2N2O3 — CID 173202765

IUPACethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2c(-c3ccc4c(ccn4C)c3)ccc(Cl)c2Cl)CC1
InChIInChI=1S/C26H26Cl2N2O3/c1-3-33-26(32)17-11-14-30(15-12-17)24(31)9-6-21-20(5-7-22(27)25(21)28)18-4-8-23-19(16-18)10-13-29(23)2/h4-10,13,16-17H,3,11-12,14-15H2,1-2H3/b9-6+
InChIKeyPCFYZBLPSNQEFL-RMKNXTFCSA-N
MW485.41 g/mol
LogP5.97
Rot. Bonds5

About ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 173202765) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
PubChem CID173202765
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC Nameethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2c(-c3ccc4c(ccn4C)c3)ccc(Cl)c2Cl)CC1
InChIInChI=1S/C26H26Cl2N2O3/c1-3-33-26(32)17-11-14-30(15-12-17)24(31)9-6-21-20(5-7-22(27)25(21)28)18-4-8-23-19(16-18)10-13-29(23)2/h4-10,13,16-17H,3,11-12,14-15H2,1-2H3/b9-6+
InChIKeyPCFYZBLPSNQEFL-RMKNXTFCSA-N
XLogP5.97
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 91487045
1-[3-[4-[4-[3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2,3-dichloro-5-(1-methylindol-5-yl)phenyl]sulfanyl-2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 90758303
1-[3-[3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 173225871
ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 102603303
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
ethyl 1-(2-chloro-5-hydroxybenzoyl)piperidine-4-carboxylate
CID 106501349
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
ethyl 1-(5-chloro-1-ethyl-3-methylindole-2-carbonyl)piperidine-4-carboxylate
CID 110498959
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470608
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate (CID 173202765) is ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2c(-c3ccc4c(ccn4C)c3)ccc(Cl)c2Cl)CC1.
What is the InChIKey of ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is PCFYZBLPSNQEFL-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3/c1-3-33-26(32)17-11-14-30(15-12-17)24(31)9-6-21-20(5-7-22(27)25(21)28)18-4-8-23-19(16-18)10-13-29(23)2/h4-10,13,16-17H,3,11-12,14-15H2,1-2H3/b9-6+.
What are the key properties of ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 485.41 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-[2,3-dichloro-6-(1-methylindol-5-yl)phenyl]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 173202765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).