1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate

C31H38ClN3O6 — CID 66693585

IUPAC1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(C(=O)NCc2ccccc2)N(CC(C)C)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C31H38ClN3O6/c1-8-40-29(38)27-25(23-15-14-22(32)16-24(23)35(27)30(39)41-31(5,6)7)26(34(20(4)36)18-19(2)3)28(37)33-17-21-12-10-9-11-13-21/h9-16,19,26H,8,17-18H2,1-7H3,(H,33,37)
InChIKeyVQCRNHQPUUAGIY-UHFFFAOYSA-N
MW584.11 g/mol
LogP6.12
Rot. Bonds9

About 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (PubChem CID 66693585) has the molecular formula C31H38ClN3O6 and a molecular weight of 584.11 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
PubChem CID66693585
Molecular FormulaC31H38ClN3O6
Molecular Weight584.11 g/mol
Exact Mass583.24
IUPAC Name1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(C(=O)NCc2ccccc2)N(CC(C)C)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C31H38ClN3O6/c1-8-40-29(38)27-25(23-15-14-22(32)16-24(23)35(27)30(39)41-31(5,6)7)26(34(20(4)36)18-19(2)3)28(37)33-17-21-12-10-9-11-13-21/h9-16,19,26H,8,17-18H2,1-7H3,(H,33,37)
InChIKeyVQCRNHQPUUAGIY-UHFFFAOYSA-N
XLogP6.12
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.11
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Proglumetacin
CID 4921
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
3-{(1s)-2-(Tert-Butylamino)-1-[(4-Chlorobenzyl)(Formyl)amino]-2-Oxoethyl}-6-Chloro-1h-Indole-2-Carboxylic Acid
CID 60156286
3-[(1S)-2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 73345928
3-[(1R)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 137350181
3-[(1S)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 155519596
ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 164613109
ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 164627691
3-(2-(tert-butylamino)-1-(N-(4-chlorobenzyl)formamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylic acid
CID 56846713
1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 66693687

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (CID 66693585) is 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate is CCOC(=O)c1c(C(C(=O)NCc2ccccc2)N(CC(C)C)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
The InChIKey is VQCRNHQPUUAGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O6/c1-8-40-29(38)27-25(23-15-14-22(32)16-24(23)35(27)30(39)41-31(5,6)7)26(34(20(4)36)18-19(2)3)28(37)33-17-21-12-10-9-11-13-21/h9-16,19,26H,8,17-18H2,1-7H3,(H,33,37).
What are the key properties of 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate has a molecular weight of 584.11 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate is sourced from PubChem (CID 66693585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).