ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate

C19H21ClN2O5S — CID 134871927

IUPACethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate
SMILESCCOC(=O)c1c(/C=C(\Cl)C(=O)NC2(C)CC2)c2ccccc2n1S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O5S/c1-4-27-18(24)16-13(11-14(20)17(23)21-19(2)9-10-19)12-7-5-6-8-15(12)22(16)28(3,25)26/h5-8,11H,4,9-10H2,1-3H3,(H,21,23)/b14-11-
InChIKeyYDWSTHZUNBDVJM-KAMYIIQDSA-N
MW424.91 g/mol
LogP2.87
Rot. Bonds6

About ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate

ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate (PubChem CID 134871927) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate
PubChem CID134871927
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Nameethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate
SMILESCCOC(=O)c1c(/C=C(\Cl)C(=O)NC2(C)CC2)c2ccccc2n1S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O5S/c1-4-27-18(24)16-13(11-14(20)17(23)21-19(2)9-10-19)12-7-5-6-8-15(12)22(16)28(3,25)26/h5-8,11H,4,9-10H2,1-3H3,(H,21,23)/b14-11-
InChIKeyYDWSTHZUNBDVJM-KAMYIIQDSA-N
XLogP2.87
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate?
The IUPAC name of ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate (CID 134871927) is ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate?
The canonical SMILES for ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate is CCOC(=O)c1c(/C=C(\Cl)C(=O)NC2(C)CC2)c2ccccc2n1S(C)(=O)=O.
What is the InChIKey of ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate?
The InChIKey is YDWSTHZUNBDVJM-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-4-27-18(24)16-13(11-14(20)17(23)21-19(2)9-10-19)12-7-5-6-8-15(12)22(16)28(3,25)26/h5-8,11H,4,9-10H2,1-3H3,(H,21,23)/b14-11-.
What are the key properties of ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate?
ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate has a molecular weight of 424.91 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-2-chloro-3-[(1-methylcyclopropyl)amino]-3-oxoprop-1-enyl]-1-methylsulfonylindole-2-carboxylate is sourced from PubChem (CID 134871927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).