methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C27H26N4O4 — CID 91195755

IUPACmethyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(NCC(=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H26N4O4/c1-31(2)23(32)16-28-19-10-12-20(13-11-19)29-25(17-7-5-4-6-8-17)24-21-14-9-18(27(34)35-3)15-22(21)30-26(24)33/h4-15,24,28H,16H2,1-3H3,(H,30,33)/b29-25+
InChIKeyBTLWNZMRTCCHAV-XLVZBRSZSA-N
MW470.53 g/mol
LogP3.83
Rot. Bonds7

About methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91195755) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID91195755
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Namemethyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(NCC(=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H26N4O4/c1-31(2)23(32)16-28-19-10-12-20(13-11-19)29-25(17-7-5-4-6-8-17)24-21-14-9-18(27(34)35-3)15-22(21)30-26(24)33/h4-15,24,28H,16H2,1-3H3,(H,30,33)/b29-25+
InChIKeyBTLWNZMRTCCHAV-XLVZBRSZSA-N
XLogP3.83
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

methyl 3-[N-[4-[[3-(dimethylamino)-4-oxopentyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91132034
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91279111
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91615607
methyl 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91212830
methyl 3-[N-[4-[[3-(dimethylamino)propylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90711367
methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91483977
methyl 3-[N-[3-cyano-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90844577
2-[[2-(dimethylamino)acetyl]-methylamino]-5-[[(6-methoxycarbonyl-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 91061883
methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91215946
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91195755) is methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(NCC(=O)N(C)C)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is BTLWNZMRTCCHAV-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-31(2)23(32)16-28-19-10-12-20(13-11-19)29-25(17-7-5-4-6-8-17)24-21-14-9-18(27(34)35-3)15-22(21)30-26(24)33/h4-15,24,28H,16H2,1-3H3,(H,30,33)/b29-25+.
What are the key properties of methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91195755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).