methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate

C34H34N4O5 — CID 123239360

IUPACmethyl 3-[[cyclopropyl-[1-(2-morpholin-4-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)CN1CCOCC1)C1CC1
InChIInChI=1S/C34H34N4O5/c1-42-34(41)24-7-11-27-28(20-24)35-33(40)31(27)32(22-5-3-2-4-6-22)38(25-8-9-25)26-10-12-29-23(19-26)13-14-37(29)30(39)21-36-15-17-43-18-16-36/h2-7,10-12,19-20,25H,8-9,13-18,21H2,1H3,(H,35,40)
InChIKeyGVCZAGNXPPBLDP-UHFFFAOYSA-N
MW578.67 g/mol
LogP4.18
Rot. Bonds7

About methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate

methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 123239360) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID123239360
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC Namemethyl 3-[[cyclopropyl-[1-(2-morpholin-4-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)CN1CCOCC1)C1CC1
InChIInChI=1S/C34H34N4O5/c1-42-34(41)24-7-11-27-28(20-24)35-33(40)31(27)32(22-5-3-2-4-6-22)38(25-8-9-25)26-10-12-29-23(19-26)13-14-37(29)30(39)21-36-15-17-43-18-16-36/h2-7,10-12,19-20,25H,8-9,13-18,21H2,1H3,(H,35,40)
InChIKeyGVCZAGNXPPBLDP-UHFFFAOYSA-N
XLogP4.18
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate (CID 123239360) is methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[[cyclopropyl-[1-(2-morpholin-4-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)CN1CCOCC1)C1CC1.
What is the InChIKey of methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is GVCZAGNXPPBLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-42-34(41)24-7-11-27-28(20-24)35-33(40)31(27)32(22-5-3-2-4-6-22)38(25-8-9-25)26-10-12-29-23(19-26)13-14-37(29)30(39)21-36-15-17-43-18-16-36/h2-7,10-12,19-20,25H,8-9,13-18,21H2,1H3,(H,35,40).
What are the key properties of methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[cyclopropyl-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 123239360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).