tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C30H33N3O3 — CID 58093376

IUPACtert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCN(C(=O)OC(C)(C)C)CC5)c(=O)c2)cc1
InChIInChI=1S/C30H33N3O3/c1-20-6-8-21(9-7-20)22-12-17-33(28(34)18-22)23-10-11-24-25-13-15-32(29(35)36-30(2,3)4)16-14-26(25)31(5)27(24)19-23/h6-12,17-19H,13-16H2,1-5H3
InChIKeyWIRLDZJYDUBNBE-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.64
Rot. Bonds2

About tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 58093376) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID58093376
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Nametert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCN(C(=O)OC(C)(C)C)CC5)c(=O)c2)cc1
InChIInChI=1S/C30H33N3O3/c1-20-6-8-21(9-7-20)22-12-17-33(28(34)18-22)23-10-11-24-25-13-15-32(29(35)36-30(2,3)4)16-14-26(25)31(5)27(24)19-23/h6-12,17-19H,13-16H2,1-5H3
InChIKeyWIRLDZJYDUBNBE-UHFFFAOYSA-N
XLogP5.64
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 70583041
tert-butyl 7-[4-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 143833729
tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 90292401
tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 141242572
1-(2-amino-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-methylsulfanylphenyl)pyridin-2-one
CID 90361152
4-(4-methoxyphenyl)-1-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)pyridin-2-one
CID 59636694
tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584723
tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 66873906
tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 86721498
tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 66873953
tert-butyl 6-methyl-8-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-1-yl]-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
CID 70805297
tert-butyl 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 58093376) is tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is Cc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCN(C(=O)OC(C)(C)C)CC5)c(=O)c2)cc1.
What is the InChIKey of tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is WIRLDZJYDUBNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-20-6-8-21(9-7-20)22-12-17-33(28(34)18-22)23-10-11-24-25-13-15-32(29(35)36-30(2,3)4)16-14-26(25)31(5)27(24)19-23/h6-12,17-19H,13-16H2,1-5H3.
What are the key properties of tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 58093376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).