tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

C18H24N2O3 — CID 170567317

IUPACtert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCc1ccc(O)c2c3c([nH]c12)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C18H24N2O3/c1-11-5-6-14(21)15-12-7-9-20(17(22)23-18(2,3)4)10-8-13(12)19-16(11)15/h5-6,19,21H,7-10H2,1-4H3
InChIKeyBEFCTACHLGUEOJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.52
Rot. Bonds

About tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (PubChem CID 170567317) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
PubChem CID170567317
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCc1ccc(O)c2c3c([nH]c12)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C18H24N2O3/c1-11-5-6-14(21)15-12-7-9-20(17(22)23-18(2,3)4)10-8-13(12)19-16(11)15/h5-6,19,21H,7-10H2,1-4H3
InChIKeyBEFCTACHLGUEOJ-UHFFFAOYSA-N
XLogP3.52
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 7-chloro-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate
CID 118902514
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 162388693
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate
CID 67269055
tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
CID 82666899
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
CID 83866798
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
tert-butyl 10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 155117362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (CID 170567317) is tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is Cc1ccc(O)c2c3c([nH]c12)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The InChIKey is BEFCTACHLGUEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-11-5-6-14(21)15-12-7-9-20(17(22)23-18(2,3)4)10-8-13(12)19-16(11)15/h5-6,19,21H,7-10H2,1-4H3.
What are the key properties of tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 170567317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).