methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate

C35H36N4O4 — CID 118474243

IUPACmethyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C2=C(/c1ccccc1)N(c1ccc2c(c1)CCN2C(=O)CN1CCCCC1)C1CC1
InChIInChI=1S/C35H36N4O4/c1-43-35(42)25-10-14-28-29(21-25)36-34(41)32(28)33(23-8-4-2-5-9-23)39(26-11-12-26)27-13-15-30-24(20-27)16-19-38(30)31(40)22-37-17-6-3-7-18-37/h2,4-5,8-10,13-15,20-21,26H,3,6-7,11-12,16-19,22H2,1H3,(H,36,41)/b33-32-
InChIKeyAPXKTQQZYKYLEX-KARKAFJISA-N
MW576.70 g/mol
LogP5.34
Rot. Bonds7

About methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate

methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 118474243) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID118474243
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Namemethyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C2=C(/c1ccccc1)N(c1ccc2c(c1)CCN2C(=O)CN1CCCCC1)C1CC1
InChIInChI=1S/C35H36N4O4/c1-43-35(42)25-10-14-28-29(21-25)36-34(41)32(28)33(23-8-4-2-5-9-23)39(26-11-12-26)27-13-15-30-24(20-27)16-19-38(30)31(40)22-37-17-6-3-7-18-37/h2,4-5,8-10,13-15,20-21,26H,3,6-7,11-12,16-19,22H2,1H3,(H,36,41)/b33-32-
InChIKeyAPXKTQQZYKYLEX-KARKAFJISA-N
XLogP5.34
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.34
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate (CID 118474243) is methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)/C2=C(/c1ccccc1)N(c1ccc2c(c1)CCN2C(=O)CN1CCCCC1)C1CC1.
What is the InChIKey of methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is APXKTQQZYKYLEX-KARKAFJISA-N. The full InChI is InChI=1S/C35H36N4O4/c1-43-35(42)25-10-14-28-29(21-25)36-34(41)32(28)33(23-8-4-2-5-9-23)39(26-11-12-26)27-13-15-30-24(20-27)16-19-38(30)31(40)22-37-17-6-3-7-18-37/h2,4-5,8-10,13-15,20-21,26H,3,6-7,11-12,16-19,22H2,1H3,(H,36,41)/b33-32-.
What are the key properties of methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-[[cyclopropyl-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 118474243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).