(3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol

C31H32BrN3O — CID 162465670

IUPAC(3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol
SMILESCC(C)(C)c1cc(Br)cc(C(O)c2ccc3c4cnccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C31H32BrN3O/c1-30(2,3)21-9-12-34-28(17-21)35-26-10-11-33-18-25(26)24-8-7-19(15-27(24)35)29(36)20-13-22(31(4,5)6)16-23(32)14-20/h7-18,29,36H,1-6H3
InChIKeyJXIRROKIINUYMH-UHFFFAOYSA-N
MW542.52 g/mol
LogP8.01
Rot. Bonds3

About (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol

(3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol (PubChem CID 162465670) has the molecular formula C31H32BrN3O and a molecular weight of 542.52 g/mol. Its IUPAC name is (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol.

Molecular Properties

Compound Name(3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol
PubChem CID162465670
Molecular FormulaC31H32BrN3O
Molecular Weight542.52 g/mol
Exact Mass541.17
IUPAC Name(3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol
SMILESCC(C)(C)c1cc(Br)cc(C(O)c2ccc3c4cnccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C31H32BrN3O/c1-30(2,3)21-9-12-34-28(17-21)35-26-10-11-33-18-25(26)24-8-7-19(15-27(24)35)29(36)20-13-22(31(4,5)6)16-23(32)14-20/h7-18,29,36H,1-6H3
InChIKeyJXIRROKIINUYMH-UHFFFAOYSA-N
XLogP8.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol with MolForge

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
9-[4-[2-(3,5-ditert-butylphenyl)propan-2-yl]-2-pyridinyl]carbazol-2-ol
CID 139035892
9-(4-tert-butyl-2-pyridinyl)-6-fluorocarbazol-2-ol
CID 167432956
5-(4-tert-butyl-2-pyridinyl)-7-[[3-tert-butyl-5-[4,5,6,7-tetradeuterio-3-[4-(trideuteriomethyl)phenyl]benzimidazole-1,3-diium-1-yl]phenyl]-difluoromethyl]pyrido[4,3-b]indole
CID 159841914
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
5-(4-tert-butyl-2-pyridinyl)-7H-indolo[2,3-b]carbazole
CID 164823619
2-bromo-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 118915707
2-[3-[1-(4-tert-butyl-2,6-dimethylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782231
5-(4-tert-butyl-2-pyridinyl)-7-[[4-(3-methyl-2H-benzimidazol-2-id-1-yl)-3H-pyridin-3-id-2-yl]oxy]-6H-pyrido[4,3-b]indol-6-ide;platinum
CID 168848449
6-tert-butyl-2-[3-[3-(4-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 159054431
7-bromo-5-phenylpyrido[4,3-b]indole
CID 129221574
17-bromo-14-(4-tert-butyl-2-pyridinyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 176783953

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol?
The IUPAC name of (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol (CID 162465670) is (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol.
What is the SMILES notation for (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol?
The canonical SMILES for (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol is CC(C)(C)c1cc(Br)cc(C(O)c2ccc3c4cnccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol?
The InChIKey is JXIRROKIINUYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O/c1-30(2,3)21-9-12-34-28(17-21)35-26-10-11-33-18-25(26)24-8-7-19(15-27(24)35)29(36)20-13-22(31(4,5)6)16-23(32)14-20/h7-18,29,36H,1-6H3.
What are the key properties of (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol?
(3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol has a molecular weight of 542.52 g/mol, XLogP of 8.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-tert-butylphenyl)-[5-(4-tert-butyl-2-pyridinyl)pyrido[4,3-b]indol-7-yl]methanol is sourced from PubChem (CID 162465670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).