ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate

C31H31ClN2O7 — CID 157170985

IUPACethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CC(=O)C(CCOC)n3cc(OC)c(-c4cc(Cl)ccc4C(C)=O)cc3=O)ccc2[nH]1
InChIInChI=1S/C31H31ClN2O7/c1-5-41-31(38)26-14-20-12-19(6-9-25(20)33-26)13-28(36)27(10-11-39-3)34-17-29(40-4)24(16-30(34)37)23-15-21(32)7-8-22(23)18(2)35/h6-9,12,14-17,27,33H,5,10-11,13H2,1-4H3
InChIKeyJFYYXDGZLJGNQS-UHFFFAOYSA-N
MW579.05 g/mol
LogP5.43
Rot. Bonds12

About ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate

ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate (PubChem CID 157170985) has the molecular formula C31H31ClN2O7 and a molecular weight of 579.05 g/mol. Its IUPAC name is ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate
PubChem CID157170985
Molecular FormulaC31H31ClN2O7
Molecular Weight579.05 g/mol
Exact Mass578.18
IUPAC Nameethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CC(=O)C(CCOC)n3cc(OC)c(-c4cc(Cl)ccc4C(C)=O)cc3=O)ccc2[nH]1
InChIInChI=1S/C31H31ClN2O7/c1-5-41-31(38)26-14-20-12-19(6-9-25(20)33-26)13-28(36)27(10-11-39-3)34-17-29(40-4)24(16-30(34)37)23-15-21(32)7-8-22(23)18(2)35/h6-9,12,14-17,27,33H,5,10-11,13H2,1-4H3
InChIKeyJFYYXDGZLJGNQS-UHFFFAOYSA-N
XLogP5.43
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
CID 737953
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8898305
ethyl 6-chloro-3-(2-phenylacetyl)-1H-indole-2-carboxylate
CID 58567931
ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate
CID 91666639
ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxy-methyl]-1H-indole-2-carboxylate
CID 91667514
1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 66693585
1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 66693687
ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 87111136
ethyl 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 87111280
1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 87111300
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid 4-chloro-benzyl ester
CID 10477953
sodium 4,6-dichloro-3-[(E)-3-[4-[(oxan-4-ylcarbamoylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 23692726

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate (CID 157170985) is ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(CC(=O)C(CCOC)n3cc(OC)c(-c4cc(Cl)ccc4C(C)=O)cc3=O)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate?
The InChIKey is JFYYXDGZLJGNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O7/c1-5-41-31(38)26-14-20-12-19(6-9-25(20)33-26)13-28(36)27(10-11-39-3)34-17-29(40-4)24(16-30(34)37)23-15-21(32)7-8-22(23)18(2)35/h6-9,12,14-17,27,33H,5,10-11,13H2,1-4H3.
What are the key properties of ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate?
ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate has a molecular weight of 579.05 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 157170985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).