ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate

C29H33ClN2O5 — CID 10962429

IUPACditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H33ClN2O5/c1-28(2,3)36-26(34)31-16-19(15-24(33)18-11-13-20(30)14-12-18)25-21-9-7-8-10-22(21)32(23(25)17-31)27(35)37-29(4,5)6/h7-14,19H,15-17H2,1-6H3
InChIKeyFBYPLPLOQIXGDV-UHFFFAOYSA-N
MW525.05 g/mol
LogP7.19
Rot. Bonds3

About ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate

ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate (PubChem CID 10962429) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
PubChem CID10962429
Molecular FormulaC29H33ClN2O5
Molecular Weight525.05 g/mol
Exact Mass524.21
IUPAC Nameditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H33ClN2O5/c1-28(2,3)36-26(34)31-16-19(15-24(33)18-11-13-20(30)14-12-18)25-21-9-7-8-10-22(21)32(23(25)17-31)27(35)37-29(4,5)6/h7-14,19H,15-17H2,1-6H3
InChIKeyFBYPLPLOQIXGDV-UHFFFAOYSA-N
XLogP7.19
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate with MolForge

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Related Compounds

ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 56595599
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
CID 51356521
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69446830
tert-butyl 3-(cyclopropylmethyl)-4-oxopyrrolidine-1-carboxylate
CID 178201142
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The IUPAC name of ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate (CID 10962429) is ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The canonical SMILES for ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate is CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The InChIKey is FBYPLPLOQIXGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-28(2,3)36-26(34)31-16-19(15-24(33)18-11-13-20(30)14-12-18)25-21-9-7-8-10-22(21)32(23(25)17-31)27(35)37-29(4,5)6/h7-14,19H,15-17H2,1-6H3.
What are the key properties of ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate has a molecular weight of 525.05 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate is sourced from PubChem (CID 10962429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).