4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole

C17H11BrClN3 — CID 87312038

IUPAC4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole
SMILESCn1c2cc(Cl)ccc2c2c(Br)nc(-c3ccccc3)nc21
InChIInChI=1S/C17H11BrClN3/c1-22-13-9-11(19)7-8-12(13)14-15(18)20-16(21-17(14)22)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyFRYHIYFCYGAFEZ-UHFFFAOYSA-N
MW372.65 g/mol
LogP5.20
Rot. Bonds1

About 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole

4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole (PubChem CID 87312038) has the molecular formula C17H11BrClN3 and a molecular weight of 372.65 g/mol. Its IUPAC name is 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole.

Molecular Properties

Compound Name4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole
PubChem CID87312038
Molecular FormulaC17H11BrClN3
Molecular Weight372.65 g/mol
Exact Mass370.98
IUPAC Name4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole
SMILESCn1c2cc(Cl)ccc2c2c(Br)nc(-c3ccccc3)nc21
InChIInChI=1S/C17H11BrClN3/c1-22-13-9-11(19)7-8-12(13)14-15(18)20-16(21-17(14)22)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyFRYHIYFCYGAFEZ-UHFFFAOYSA-N
XLogP5.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indol-4-yl) ethyl carbonate
CID 67213272
7-chloro-N,N,9-trimethyl-2-(5,6,7,8-tetrahydroquinolin-3-yl)pyrimido[4,5-b]indole-4-carboxamide
CID 11957078
6-chloro-1-methyl-2-phenylbenzimidazole
CID 12738431
10,14-dimethyl-2-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 12780582
6-chloro-4-methyl-2H-pyrazolo[3,4-b]indole-1-carboxylic acid
CID 82279624
4-chloro-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 89112886
methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate
CID 87827390
2-(7-chlorodibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170668166
4,7-dichloro-2-(4-phenylphenyl)quinazoline
CID 87604357
1-[(2,4-dichlorophenyl)methyl]-4-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 35715079
2-(6-chloronaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 129263325
7-chloro-1-methyl-3-phenylquinoxalin-2-one
CID 163364599

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole?
The IUPAC name of 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole (CID 87312038) is 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole.
What is the SMILES notation for 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole?
The canonical SMILES for 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole is Cn1c2cc(Cl)ccc2c2c(Br)nc(-c3ccccc3)nc21.
What is the InChIKey of 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole?
The InChIKey is FRYHIYFCYGAFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN3/c1-22-13-9-11(19)7-8-12(13)14-15(18)20-16(21-17(14)22)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole?
4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole has a molecular weight of 372.65 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-9-methyl-2-phenylpyrimido[4,5-b]indole is sourced from PubChem (CID 87312038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).