methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid

C45H46N4O10 — CID 158525649

IUPACmethyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H24N2O5.C22H22N2O5/c1-29-22(27)17-7-8-20-18(13-17)14-21(26)25(20)19-9-11-24(12-10-19)23(28)30-15-16-5-3-2-4-6-16;25-20-13-17-12-16(21(26)27)6-7-19(17)24(20)18-8-10-23(11-9-18)22(28)29-14-15-4-2-1-3-5-15/h2-8,13,19H,9-12,14-15H2,1H3;1-7,12,18H,8-11,13-14H2,(H,26,27)
InChIKeyHMTFQMQCQRVVPH-UHFFFAOYSA-N
MW802.88 g/mol
LogP6.24
Rot. Bonds8

About methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid

methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid (PubChem CID 158525649) has the molecular formula C45H46N4O10 and a molecular weight of 802.88 g/mol. Its IUPAC name is methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
PubChem CID158525649
Molecular FormulaC45H46N4O10
Molecular Weight802.88 g/mol
Exact Mass802.32
IUPAC Namemethyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H24N2O5.C22H22N2O5/c1-29-22(27)17-7-8-20-18(13-17)14-21(26)25(20)19-9-11-24(12-10-19)23(28)30-15-16-5-3-2-4-6-16;25-20-13-17-12-16(21(26)27)6-7-19(17)24(20)18-8-10-23(11-9-18)22(28)29-14-15-4-2-1-3-5-15/h2-8,13,19H,9-12,14-15H2,1H3;1-7,12,18H,8-11,13-14H2,(H,26,27)
InChIKeyHMTFQMQCQRVVPH-UHFFFAOYSA-N
XLogP6.24
TPSA163.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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1-O-benzyl 8-O-methyl (3aS,4S,9bS)-4-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoroacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate
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2-aminoethanol;N-(2-hydroxyethyl)-1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxamide;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
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CID 11387372

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The IUPAC name of methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid (CID 158525649) is methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid.
What is the SMILES notation for methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The canonical SMILES for methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid is COC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1.O=C(O)c1ccc2c(c1)CC(=O)N2C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
The InChIKey is HMTFQMQCQRVVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5.C22H22N2O5/c1-29-22(27)17-7-8-20-18(13-17)14-21(26)25(20)19-9-11-24(12-10-19)23(28)30-15-16-5-3-2-4-6-16;25-20-13-17-12-16(21(26)27)6-7-19(17)24(20)18-8-10-23(11-9-18)22(28)29-14-15-4-2-1-3-5-15/h2-8,13,19H,9-12,14-15H2,1H3;1-7,12,18H,8-11,13-14H2,(H,26,27).
What are the key properties of methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid?
methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid has a molecular weight of 802.88 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylate;2-oxo-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-3H-indole-5-carboxylic acid is sourced from PubChem (CID 158525649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).