tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate

C18H26N2O2 — CID 140575490

IUPACtert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate
SMILESCc1ccc2c(c1)[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1N2
InChIInChI=1S/C18H26N2O2/c1-12-7-8-16-13(10-12)14-11-20(9-5-6-15(14)19-16)17(21)22-18(2,3)4/h7-8,10,14-15,19H,5-6,9,11H2,1-4H3/t14-,15-/m1/s1
InChIKeyURFYRXGAHYSRDH-HUUCEWRRSA-N
MW302.42 g/mol
LogP3.90
Rot. Bonds

About tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate

tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate (PubChem CID 140575490) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate
PubChem CID140575490
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate
SMILESCc1ccc2c(c1)[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1N2
InChIInChI=1S/C18H26N2O2/c1-12-7-8-16-13(10-12)14-11-20(9-5-6-15(14)19-16)17(21)22-18(2,3)4/h7-8,10,14-15,19H,5-6,9,11H2,1-4H3/t14-,15-/m1/s1
InChIKeyURFYRXGAHYSRDH-HUUCEWRRSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

methyl 8-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
CID 82372244
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CID 167016878
tert-butyl 3-(5-fluoro-2,3-dihydro-1H-indol-3-yl)piperidine-1-carboxylate
CID 69459128
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
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tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-(6-chloro-2,3-dihydro-1H-indol-2-yl)piperidine-1-carboxylate
CID 70223224
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
CID 171497869
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate (CID 140575490) is tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate is Cc1ccc2c(c1)[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1N2.
What is the InChIKey of tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The InChIKey is URFYRXGAHYSRDH-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12-7-8-16-13(10-12)14-11-20(9-5-6-15(14)19-16)17(21)22-18(2,3)4/h7-8,10,14-15,19H,5-6,9,11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate?
tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 140575490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).