diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate

C30H30N2O7 — CID 177253321

IUPACdiethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)c1c(C)c2cc(OC)ccc2n1-c1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C30H30N2O7/c1-5-38-28(34)30(36,29(35)39-6-2)26-19(3)22-18-21(37-4)16-17-24(22)32(26)25-15-11-10-14-23(25)31-27(33)20-12-8-7-9-13-20/h7-18,36H,5-6H2,1-4H3,(H,31,33)
InChIKeyCUBIOZXZVAAMRM-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.51
Rot. Bonds9

About diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate

diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate (PubChem CID 177253321) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate
PubChem CID177253321
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Namediethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)c1c(C)c2cc(OC)ccc2n1-c1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C30H30N2O7/c1-5-38-28(34)30(36,29(35)39-6-2)26-19(3)22-18-21(37-4)16-17-24(22)32(26)25-15-11-10-14-23(25)31-27(33)20-12-8-7-9-13-20/h7-18,36H,5-6H2,1-4H3,(H,31,33)
InChIKeyCUBIOZXZVAAMRM-UHFFFAOYSA-N
XLogP4.51
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanoate
CID 177253310
diethyl 2-[1-(2-benzamidophenyl)-3-phenylindol-2-yl]-2-hydroxypropanedioate
CID 177253351
N-[2-(5-methoxy-1-methylindol-3-yl)phenyl]benzamide
CID 177253303
N-(4-benzamido-2,5-diethoxyphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55341391
N-(1-chloro-6-methoxyisoquinolin-4-yl)benzamide
CID 86717709
N-(6-methoxy-1-methyl-2-oxoquinolin-3-yl)benzamide
CID 101228890
N-(4-benzamido-2,5-diethoxyphenyl)-4-(2,5-dimethoxybenzoyl)benzamide
CID 4025593
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837
N-(2-formylphenyl)-4-methoxybenzamide
CID 585595
2-[2-[(4-methoxybenzoyl)amino]phenyl]acetic acid
CID 62535136
3,6-dimethoxy-9-(2-methylphenyl)carbazole
CID 132915560

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate (CID 177253321) is diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate is CCOC(=O)C(O)(C(=O)OCC)c1c(C)c2cc(OC)ccc2n1-c1ccccc1NC(=O)c1ccccc1.
What is the InChIKey of diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate?
The InChIKey is CUBIOZXZVAAMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-5-38-28(34)30(36,29(35)39-6-2)26-19(3)22-18-21(37-4)16-17-24(22)32(26)25-15-11-10-14-23(25)31-27(33)20-12-8-7-9-13-20/h7-18,36H,5-6H2,1-4H3,(H,31,33).
What are the key properties of diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate?
diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate has a molecular weight of 530.58 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-benzamidophenyl)-5-methoxy-3-methylindol-2-yl]-2-hydroxypropanedioate is sourced from PubChem (CID 177253321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).