benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate

C33H35NO6 — CID 90922899

IUPACbenzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate
SMILESCOC(=O)C=Cc1cccc2c1CC(C)(C(=O)OCc1ccccc1)N2C(=O)c1ccc(C(C)(C)C)c(OC)c1
InChIInChI=1S/C33H35NO6/c1-32(2,3)26-17-15-24(19-28(26)38-5)30(36)34-27-14-10-13-23(16-18-29(35)39-6)25(27)20-33(34,4)31(37)40-21-22-11-8-7-9-12-22/h7-19H,20-21H2,1-6H3
InChIKeyCNZQSYPSGUWXEJ-UHFFFAOYSA-N
MW541.64 g/mol
LogP5.88
Rot. Bonds7

About benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate

benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate (PubChem CID 90922899) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate
PubChem CID90922899
Molecular FormulaC33H35NO6
Molecular Weight541.64 g/mol
Exact Mass541.25
IUPAC Namebenzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate
SMILESCOC(=O)C=Cc1cccc2c1CC(C)(C(=O)OCc1ccccc1)N2C(=O)c1ccc(C(C)(C)C)c(OC)c1
InChIInChI=1S/C33H35NO6/c1-32(2,3)26-17-15-24(19-28(26)38-5)30(36)34-27-14-10-13-23(16-18-29(35)39-6)25(27)20-33(34,4)31(37)40-21-22-11-8-7-9-12-22/h7-19H,20-21H2,1-6H3
InChIKeyCNZQSYPSGUWXEJ-UHFFFAOYSA-N
XLogP5.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid
CID 11385560
1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid
CID 11408162
dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate
CID 142960066
methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
CID 143091664
benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate
CID 57431985
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3H-isoindole-1-carboxylic acid
CID 11362754
(E)-N-(2-methoxy-5-methylphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057815
methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
CID 91160431
(E)-N-(2-chlorophenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057801
(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
CID 59727907

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate?
The IUPAC name of benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate (CID 90922899) is benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate.
What is the SMILES notation for benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate?
The canonical SMILES for benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate is COC(=O)C=Cc1cccc2c1CC(C)(C(=O)OCc1ccccc1)N2C(=O)c1ccc(C(C)(C)C)c(OC)c1.
What is the InChIKey of benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate?
The InChIKey is CNZQSYPSGUWXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6/c1-32(2,3)26-17-15-24(19-28(26)38-5)30(36)34-27-14-10-13-23(16-18-29(35)39-6)25(27)20-33(34,4)31(37)40-21-22-11-8-7-9-12-22/h7-19H,20-21H2,1-6H3.
What are the key properties of benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate?
benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate has a molecular weight of 541.64 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methoxy-3-oxoprop-1-enyl)-2-methyl-3H-indole-2-carboxylate is sourced from PubChem (CID 90922899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).