ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate

C21H25BrCl2N2O4 — CID 176755361

IUPACditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c3c(Br)cc(Cl)c(Cl)c3n2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25BrCl2N2O4/c1-20(2,3)29-18(27)25-8-7-14-11(10-25)15-12(22)9-13(23)16(24)17(15)26(14)19(28)30-21(4,5)6/h9H,7-8,10H2,1-6H3
InChIKeyBNTVMIVIADYXNO-UHFFFAOYSA-N
MW520.25 g/mol
LogP6.79
Rot. Bonds

About ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate

ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate (PubChem CID 176755361) has the molecular formula C21H25BrCl2N2O4 and a molecular weight of 520.25 g/mol. Its IUPAC name is ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
PubChem CID176755361
Molecular FormulaC21H25BrCl2N2O4
Molecular Weight520.25 g/mol
Exact Mass518.04
IUPAC Nameditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c3c(Br)cc(Cl)c(Cl)c3n2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25BrCl2N2O4/c1-20(2,3)29-18(27)25-8-7-14-11(10-25)15-12(22)9-13(23)16(24)17(15)26(14)19(28)30-21(4,5)6/h9H,7-8,10H2,1-6H3
InChIKeyBNTVMIVIADYXNO-UHFFFAOYSA-N
XLogP6.79
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.25
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate (CID 176755361) is ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1CCc2c(c3c(Br)cc(Cl)c(Cl)c3n2C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate?
The InChIKey is BNTVMIVIADYXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrCl2N2O4/c1-20(2,3)29-18(27)25-8-7-14-11(10-25)15-12(22)9-13(23)16(24)17(15)26(14)19(28)30-21(4,5)6/h9H,7-8,10H2,1-6H3.
What are the key properties of ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate?
ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate has a molecular weight of 520.25 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate is sourced from PubChem (CID 176755361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).