3,7-ditert-butyl-5H-pyrido[4,3-b]indole

C19H24N2 — CID 176800334

IUPAC3,7-ditert-butyl-5H-pyrido[4,3-b]indole
SMILESCC(C)(C)c1ccc2c(c1)[nH]c1cc(C(C)(C)C)ncc12
InChIInChI=1S/C19H24N2/c1-18(2,3)12-7-8-13-14-11-20-17(19(4,5)6)10-16(14)21-15(13)9-12/h7-11,21H,1-6H3
InChIKeyOLVUEBPJTVFLBK-UHFFFAOYSA-N
MW280.42 g/mol
LogP5.31
Rot. Bonds

About 3,7-ditert-butyl-5H-pyrido[4,3-b]indole

3,7-ditert-butyl-5H-pyrido[4,3-b]indole (PubChem CID 176800334) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3,7-ditert-butyl-5H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name3,7-ditert-butyl-5H-pyrido[4,3-b]indole
PubChem CID176800334
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC Name3,7-ditert-butyl-5H-pyrido[4,3-b]indole
SMILESCC(C)(C)c1ccc2c(c1)[nH]c1cc(C(C)(C)C)ncc12
InChIInChI=1S/C19H24N2/c1-18(2,3)12-7-8-13-14-11-20-17(19(4,5)6)10-16(14)21-15(13)9-12/h7-11,21H,1-6H3
InChIKeyOLVUEBPJTVFLBK-UHFFFAOYSA-N
XLogP5.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,7-ditert-butyl-9H-carbazole;hydrobromide
CID 175936620
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CID 134488720
6,20-ditert-butyl-13-thia-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene
CID 102580108
5,7-ditert-butyl-1H-1,6-naphthyridin-2-one
CID 167341824
2,5-ditert-butylpyridine;propane
CID 158805083
2,7-ditert-butylquinoxaline
CID 134411063
2-tert-butyl-4-(3-methylpentan-3-yl)pyridine
CID 71154792
6-tert-butyl-2-(6-tert-butyl-3-hydroxy-1H-indol-2-yl)indol-3-one
CID 135581724
2-tert-butyl-5-(3-tert-butylphenyl)pyridine
CID 90148532
5-tert-butyl-1-phenylbenzimidazole;9H-carbazole
CID 158745496
6-tert-butyl-2,3-dihydro-1H-imidazo[4,5-c]pyridine
CID 138655061

Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-5H-pyrido[4,3-b]indole?
The IUPAC name of 3,7-ditert-butyl-5H-pyrido[4,3-b]indole (CID 176800334) is 3,7-ditert-butyl-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 3,7-ditert-butyl-5H-pyrido[4,3-b]indole?
The canonical SMILES for 3,7-ditert-butyl-5H-pyrido[4,3-b]indole is CC(C)(C)c1ccc2c(c1)[nH]c1cc(C(C)(C)C)ncc12.
What is the InChIKey of 3,7-ditert-butyl-5H-pyrido[4,3-b]indole?
The InChIKey is OLVUEBPJTVFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-18(2,3)12-7-8-13-14-11-20-17(19(4,5)6)10-16(14)21-15(13)9-12/h7-11,21H,1-6H3.
What are the key properties of 3,7-ditert-butyl-5H-pyrido[4,3-b]indole?
3,7-ditert-butyl-5H-pyrido[4,3-b]indole has a molecular weight of 280.42 g/mol, XLogP of 5.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 176800334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).