benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate

C24H27NO4 — CID 22612542

IUPACbenzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
SMILESCc1cc(C)c2c(c1)cc(C(=O)OCc1ccccc1)n2CC(=O)OC(C)(C)C
InChIInChI=1S/C24H27NO4/c1-16-11-17(2)22-19(12-16)13-20(25(22)14-21(26)29-24(3,4)5)23(27)28-15-18-9-7-6-8-10-18/h6-13H,14-15H2,1-5H3
InChIKeyJJQRVGNTQQTSFL-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.96
Rot. Bonds5

About benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate

benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate (PubChem CID 22612542) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
PubChem CID22612542
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namebenzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
SMILESCc1cc(C)c2c(c1)cc(C(=O)OCc1ccccc1)n2CC(=O)OC(C)(C)C
InChIInChI=1S/C24H27NO4/c1-16-11-17(2)22-19(12-16)13-20(25(22)14-21(26)29-24(3,4)5)23(27)28-15-18-9-7-6-8-10-18/h6-13H,14-15H2,1-5H3
InChIKeyJJQRVGNTQQTSFL-UHFFFAOYSA-N
XLogP4.96
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-5,7-dimethylindole-2-carboxylic acid
CID 83968494
tert-butyl 2-(5,7-dimethylindol-1-yl)acetate
CID 70291358
CID 174091752
CID 174091752
tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 54490803
benzyl 3,5-dimethylbenzoate
CID 54359872
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
CID 139827245
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
CID 135318077

Frequently Asked Questions

What is the IUPAC name of benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate?
The IUPAC name of benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate (CID 22612542) is benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate.
What is the SMILES notation for benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate?
The canonical SMILES for benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate is Cc1cc(C)c2c(c1)cc(C(=O)OCc1ccccc1)n2CC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate?
The InChIKey is JJQRVGNTQQTSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-16-11-17(2)22-19(12-16)13-20(25(22)14-21(26)29-24(3,4)5)23(27)28-15-18-9-7-6-8-10-18/h6-13H,14-15H2,1-5H3.
What are the key properties of benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate?
benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate is sourced from PubChem (CID 22612542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).