methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate

C27H24N2O7 — CID 102406356

IUPACmethyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
SMILESCOC(=O)C1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C27H24N2O7/c1-34-24(31)27(16-21-14-8-9-15-22(21)23(27)30)29(26(33)36-18-20-12-6-3-7-13-20)28-25(32)35-17-19-10-4-2-5-11-19/h2-15H,16-18H2,1H3,(H,28,32)
InChIKeyYIFGUNWVEOWSKM-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate

methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate (PubChem CID 102406356) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
PubChem CID102406356
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Namemethyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
SMILESCOC(=O)C1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C27H24N2O7/c1-34-24(31)27(16-21-14-8-9-15-22(21)23(27)30)29(26(33)36-18-20-12-6-3-7-13-20)28-25(32)35-17-19-10-4-2-5-11-19/h2-15H,16-18H2,1H3,(H,28,32)
InChIKeyYIFGUNWVEOWSKM-UHFFFAOYSA-N
XLogP3.82
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 45102454
benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102513618
benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 132566384
(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate
CID 159304182
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-[methyl(propyl)amino]carbamate
CID 138546931
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate
CID 5199772
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate (CID 102406356) is methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate is COC(=O)C1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate?
The InChIKey is YIFGUNWVEOWSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-34-24(31)27(16-21-14-8-9-15-22(21)23(27)30)29(26(33)36-18-20-12-6-3-7-13-20)28-25(32)35-17-19-10-4-2-5-11-19/h2-15H,16-18H2,1H3,(H,28,32).
What are the key properties of methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate?
methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate is sourced from PubChem (CID 102406356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).