1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate

C38H34N2O6 — CID 158132095

IUPAC1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate
SMILESCc1c(C(=O)O)c2ccccc2n1C(=O)c1ccccc1.Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(=O)c1ccccc1
InChIInChI=1S/C21H21NO3.C17H13NO3/c1-14-18(20(24)25-21(2,3)4)16-12-8-9-13-17(16)22(14)19(23)15-10-6-5-7-11-15;1-11-15(17(20)21)13-9-5-6-10-14(13)18(11)16(19)12-7-3-2-4-8-12/h5-13H,1-4H3;2-10H,1H3,(H,20,21)
InChIKeyFSXBVLFAPPHCTH-UHFFFAOYSA-N
MW614.70 g/mol
LogP7.93
Rot. Bonds4

About 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate

1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate (PubChem CID 158132095) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate.

Molecular Properties

Compound Name1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate
PubChem CID158132095
Molecular FormulaC38H34N2O6
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC Name1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate
SMILESCc1c(C(=O)O)c2ccccc2n1C(=O)c1ccccc1.Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(=O)c1ccccc1
InChIInChI=1S/C21H21NO3.C17H13NO3/c1-14-18(20(24)25-21(2,3)4)16-12-8-9-13-17(16)22(14)19(23)15-10-6-5-7-11-15;1-11-15(17(20)21)13-9-5-6-10-14(13)18(11)16(19)12-7-3-2-4-8-12/h5-13H,1-4H3;2-10H,1H3,(H,20,21)
InChIKeyFSXBVLFAPPHCTH-UHFFFAOYSA-N
XLogP7.93
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diselenobis(1H-indole) deriv. 22
CID 5328099
(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 15953022
1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
CID 162584
tert-butyl 2-({3-[(tert-butoxy)carbonyl]-1-methyl-1H-indol-2-yl}diselanyl)-1-methyl-1H-indole-3-carboxylate
CID 5328098
5-Benzyl-3-phenylpyrano[4,3-b]indol-1(5h)-one
CID 101451954
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
2-(9h-Carbazol-9-yl)benzoic acid
CID 223060
2-[[2-[[3-[(2-Carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid
CID 10100761
methyl 3-{1-methyl-2-[1-methyl-3-(3-methyloxycarbonylphenylcarbamoyl)-1H-2-indolyldisulfanyl]-1H-3-indolylcarboxamido}benzoate
CID 10327196
3-[[2-[[3-[(3-Carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid
CID 10416818
5-Benzyl-3-pentylpyrano[4,3-b]indol-1(5h)-one
CID 56648531
5-Benzyl-3-(3-hydroxypropyl)pyrano[4,3-b]indol-1-one
CID 56648532

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate?
The IUPAC name of 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate (CID 158132095) is 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate.
What is the SMILES notation for 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate?
The canonical SMILES for 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate is Cc1c(C(=O)O)c2ccccc2n1C(=O)c1ccccc1.Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate?
The InChIKey is FSXBVLFAPPHCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3.C17H13NO3/c1-14-18(20(24)25-21(2,3)4)16-12-8-9-13-17(16)22(14)19(23)15-10-6-5-7-11-15;1-11-15(17(20)21)13-9-5-6-10-14(13)18(11)16(19)12-7-3-2-4-8-12/h5-13H,1-4H3;2-10H,1H3,(H,20,21).
What are the key properties of 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate?
1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate has a molecular weight of 614.70 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate is sourced from PubChem (CID 158132095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).