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

C35H37N5O4 — CID 123328521

IUPACmethyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-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)CN1CCN(C)CC1)C1CC1
InChIInChI=1S/C35H37N5O4/c1-37-16-18-38(19-17-37)22-31(41)39-15-14-24-20-27(11-13-30(24)39)40(26-9-10-26)33(23-6-4-3-5-7-23)32-28-12-8-25(35(43)44-2)21-29(28)36-34(32)42/h3-8,11-13,20-21,26H,9-10,14-19,22H2,1-2H3,(H,36,42)
InChIKeyLMSHFYYHXBWMPD-UHFFFAOYSA-N
MW591.71 g/mol
LogP4.10
Rot. Bonds7

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

methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 123328521) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID123328521
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Namemethyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-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)CN1CCN(C)CC1)C1CC1
InChIInChI=1S/C35H37N5O4/c1-37-16-18-38(19-17-37)22-31(41)39-15-14-24-20-27(11-13-30(24)39)40(26-9-10-26)33(23-6-4-3-5-7-23)32-28-12-8-25(35(43)44-2)21-29(28)36-34(32)42/h3-8,11-13,20-21,26H,9-10,14-19,22H2,1-2H3,(H,36,42)
InChIKeyLMSHFYYHXBWMPD-UHFFFAOYSA-N
XLogP4.10
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.10
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'}

Analyze methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-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
Dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 2998756
methyl 2-{[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoyl]amino}benzoate
CID 16020773
Ethyl 3-(1-benzoyl-2,3-dihydro-1H-indole-2-amido)benzoate
CID 16027748
methyl 1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-carboxylate
CID 90232268
dimethyl 2-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoyl]amino}terephthalate
CID 2789923
Ethyl 3-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)-2-phenylacetamido]benzoate
CID 16008192
Methyl 3-[1-(1-acetyl-2,3-dihydro-1H-indol-5-YL)-5-oxopyrrolidine-3-amido]benzoate
CID 53155700
methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate
CID 90209450
4-[(Z)-1-(4-fluorophenyl)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoic acid
CID 90209637
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 4-[(Z)-1-[[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methylbenzoate
CID 90210178

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate (CID 123328521) is methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-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)CN1CCN(C)CC1)C1CC1.
What is the InChIKey of methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is LMSHFYYHXBWMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-37-16-18-38(19-17-37)22-31(41)39-15-14-24-20-27(11-13-30(24)39)40(26-9-10-26)33(23-6-4-3-5-7-23)32-28-12-8-25(35(43)44-2)21-29(28)36-34(32)42/h3-8,11-13,20-21,26H,9-10,14-19,22H2,1-2H3,(H,36,42).
What are the key properties of methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate?
methyl 3-[[cyclopropyl-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 4.10, 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-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 123328521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).