ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate

C23H22Cl2N4O4 — CID 142627136

IUPACethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESC=C(C(=O)Nc1ccccc1N(CC)C(N)=O)c1c(C(=O)OCC)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C23H22Cl2N4O4/c1-4-29(23(26)32)17-9-7-6-8-15(17)28-21(30)12(3)18-19-14(25)10-13(24)11-16(19)27-20(18)22(31)33-5-2/h6-11,27H,3-5H2,1-2H3,(H2,26,32)(H,28,30)
InChIKeyMQNOLENOYXRTCK-UHFFFAOYSA-N
MW489.36 g/mol
LogP5.21
Rot. Bonds7

About ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate

ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 142627136) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID142627136
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Nameethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESC=C(C(=O)Nc1ccccc1N(CC)C(N)=O)c1c(C(=O)OCC)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C23H22Cl2N4O4/c1-4-29(23(26)32)17-9-7-6-8-15(17)28-21(30)12(3)18-19-14(25)10-13(24)11-16(19)27-20(18)22(31)33-5-2/h6-11,27H,3-5H2,1-2H3,(H2,26,32)(H,28,30)
InChIKeyMQNOLENOYXRTCK-UHFFFAOYSA-N
XLogP5.21
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate
CID 142627137
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate
CID 21460746
ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172
ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 10673463

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate (CID 142627136) is ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate is C=C(C(=O)Nc1ccccc1N(CC)C(N)=O)c1c(C(=O)OCC)[nH]c2cc(Cl)cc(Cl)c12.
What is the InChIKey of ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate?
The InChIKey is MQNOLENOYXRTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-4-29(23(26)32)17-9-7-6-8-15(17)28-21(30)12(3)18-19-14(25)10-13(24)11-16(19)27-20(18)22(31)33-5-2/h6-11,27H,3-5H2,1-2H3,(H2,26,32)(H,28,30).
What are the key properties of ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate?
ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 489.36 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[carbamoyl(ethyl)amino]anilino]-3-oxoprop-1-en-2-yl]-4,6-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 142627136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).