ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate

C37H40N4O4 — CID 123896214

IUPACethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2=C(c1ccccc1)N(c1ccc2c(c1)CCN2C(=O)CC1CCN(C)CC1)C1CC1
InChIInChI=1S/C37H40N4O4/c1-3-45-37(44)27-9-13-30-31(23-27)38-36(43)34(30)35(25-7-5-4-6-8-25)41(28-10-11-28)29-12-14-32-26(22-29)17-20-40(32)33(42)21-24-15-18-39(2)19-16-24/h4-9,12-14,22-24,28H,3,10-11,15-21H2,1-2H3,(H,38,43)
InChIKeySLYYKCSEHJNEMG-UHFFFAOYSA-N
MW604.75 g/mol
LogP5.97
Rot. Bonds8

About ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate

ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 123896214) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID123896214
Molecular FormulaC37H40N4O4
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC Nameethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2=C(c1ccccc1)N(c1ccc2c(c1)CCN2C(=O)CC1CCN(C)CC1)C1CC1
InChIInChI=1S/C37H40N4O4/c1-3-45-37(44)27-9-13-30-31(23-27)38-36(43)34(30)35(25-7-5-4-6-8-25)41(28-10-11-28)29-12-14-32-26(22-29)17-20-40(32)33(42)21-24-15-18-39(2)19-16-24/h4-9,12-14,22-24,28H,3,10-11,15-21H2,1-2H3,(H,38,43)
InChIKeySLYYKCSEHJNEMG-UHFFFAOYSA-N
XLogP5.97
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate with MolForge

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Related Compounds

Methyl 3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 60136078
Ethyl 3-(1-benzoyl-2,3-dihydro-1H-indole-2-amido)benzoate
CID 16027748
Ethyl 3-[(1-methyl-2,3,6,7-tetrahydropyrrolo[2,3-f]indole-5-carbonyl)amino]benzoate
CID 44212832
Methyl 4-((1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)carbamoyl)benzoate
CID 4247435
Methyl 3-[1-(1-acetyl-2,3-dihydro-1H-indol-5-YL)-5-oxopyrrolidine-3-amido]benzoate
CID 53155700
methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
CID 24966284
methyl 3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
CID 74375387
methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate
CID 90210166
methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 123318453
methyl 3-[C-(4-fluorophenyl)-N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 123656342
methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 123769093
methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 123882280

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate (CID 123896214) is ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2=C(c1ccccc1)N(c1ccc2c(c1)CCN2C(=O)CC1CCN(C)CC1)C1CC1.
What is the InChIKey of ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is SLYYKCSEHJNEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-3-45-37(44)27-9-13-30-31(23-27)38-36(43)34(30)35(25-7-5-4-6-8-25)41(28-10-11-28)29-12-14-32-26(22-29)17-20-40(32)33(42)21-24-15-18-39(2)19-16-24/h4-9,12-14,22-24,28H,3,10-11,15-21H2,1-2H3,(H,38,43).
What are the key properties of ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 604.75 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[cyclopropyl-[1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 123896214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).