tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate

C32H37BrN2O4 — CID 58506898

IUPACtert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate
SMILESCC(C)(C)OC(=O)CC1(Cc2ccc(-n3c4c(c5cc(Br)ccc53)CCN(C(=O)C(C)(C)C)C4=O)cc2)CC1
InChIInChI=1S/C32H37BrN2O4/c1-30(2,3)29(38)34-16-13-23-24-17-21(33)9-12-25(24)35(27(23)28(34)37)22-10-7-20(8-11-22)18-32(14-15-32)19-26(36)39-31(4,5)6/h7-12,17H,13-16,18-19H2,1-6H3
InChIKeyJKVQTFBUGUJGOW-UHFFFAOYSA-N
MW593.56 g/mol
LogP7.02
Rot. Bonds5

About tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate

tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate (PubChem CID 58506898) has the molecular formula C32H37BrN2O4 and a molecular weight of 593.56 g/mol. Its IUPAC name is tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate
PubChem CID58506898
Molecular FormulaC32H37BrN2O4
Molecular Weight593.56 g/mol
Exact Mass592.19
IUPAC Nametert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate
SMILESCC(C)(C)OC(=O)CC1(Cc2ccc(-n3c4c(c5cc(Br)ccc53)CCN(C(=O)C(C)(C)C)C4=O)cc2)CC1
InChIInChI=1S/C32H37BrN2O4/c1-30(2,3)29(38)34-16-13-23-24-17-21(33)9-12-25(24)35(27(23)28(34)37)22-10-7-20(8-11-22)18-32(14-15-32)19-26(36)39-31(4,5)6/h7-12,17H,13-16,18-19H2,1-6H3
InChIKeyJKVQTFBUGUJGOW-UHFFFAOYSA-N
XLogP7.02
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate with MolForge

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Related Compounds

2-methyl-9-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]methyl]phenyl]-1-oxo-3,4-dihydropyrido[3,4-b]indole-6-carboxylic acid
CID 58506882
tert-butyl 2-[1-[[4-(2-methyl-1-oxo-6-phenyl-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]acetate
CID 58506886
tert-butyl N-[1-[[4-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
CID 70667502
tert-butyl N-[1-[[4-(2,6-dimethyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)phenyl]methyl]cyclopropyl]carbamate
CID 90910227
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 5-bromo-3-(1-carbamoylcyclopropyl)indole-1-carboxylate
CID 175567808
tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate
CID 56568100
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 57366378
6-bromo-9-(4-bromobenzoyl)-3,4-dihydro-2H-carbazol-1-one
CID 143235078
6-bromo-9-(4-methoxybenzoyl)-3,4-dihydro-2H-carbazol-1-one
CID 11632677
tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate
CID 86612686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate?
The IUPAC name of tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate (CID 58506898) is tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate is CC(C)(C)OC(=O)CC1(Cc2ccc(-n3c4c(c5cc(Br)ccc53)CCN(C(=O)C(C)(C)C)C4=O)cc2)CC1.
What is the InChIKey of tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate?
The InChIKey is JKVQTFBUGUJGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O4/c1-30(2,3)29(38)34-16-13-23-24-17-21(33)9-12-25(24)35(27(23)28(34)37)22-10-7-20(8-11-22)18-32(14-15-32)19-26(36)39-31(4,5)6/h7-12,17H,13-16,18-19H2,1-6H3.
What are the key properties of tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate?
tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate has a molecular weight of 593.56 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[[4-[6-bromo-2-(2,2-dimethylpropanoyl)-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl]phenyl]methyl]cyclopropyl]acetate is sourced from PubChem (CID 58506898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).