tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate

C24H24N2O2 — CID 53468109

IUPACtert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
SMILESCc1nc(C)c2c(c1-c1ccccc1)c1ccccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C24H24N2O2/c1-15-20(17-11-7-6-8-12-17)21-18-13-9-10-14-19(18)26(22(21)16(2)25-15)23(27)28-24(3,4)5/h6-14H,1-5H3
InChIKeyMUZDVTMZJPUSSH-UHFFFAOYSA-N
MW372.47 g/mol
LogP6.26
Rot. Bonds1

About tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate

tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate (PubChem CID 53468109) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
PubChem CID53468109
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Nametert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
SMILESCc1nc(C)c2c(c1-c1ccccc1)c1ccccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C24H24N2O2/c1-15-20(17-11-7-6-8-12-17)21-18-13-9-10-14-19(18)26(22(21)16(2)25-15)23(27)28-24(3,4)5/h6-14H,1-5H3
InChIKeyMUZDVTMZJPUSSH-UHFFFAOYSA-N
XLogP6.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 84819280
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CID 162263594
9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate
CID 102142993
tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate
CID 101161061
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526
tert-butyl 1-but-3-enyl-3,4-dipropylpyrido[3,4-b]indole-9-carboxylate
CID 53467884
1-(4-methoxyphenyl)-9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 141337724
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
CID 11080394
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
tert-butyl 3-[benzyl(methylsulfonyl)amino]-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 135060381
tert-butyl 2,3-dichloroindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate (CID 53468109) is tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate is Cc1nc(C)c2c(c1-c1ccccc1)c1ccccc1n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate?
The InChIKey is MUZDVTMZJPUSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-15-20(17-11-7-6-8-12-17)21-18-13-9-10-14-19(18)26(22(21)16(2)25-15)23(27)28-24(3,4)5/h6-14H,1-5H3.
What are the key properties of tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate?
tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 53468109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).