(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C15H20N2O — CID 168957107

IUPAC(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(C)CC3
InChIInChI=1S/C15H20N2O/c1-10-8-12-13-9-11(18-3)4-5-14(13)16-15(12)6-7-17(10)2/h4-5,9-10,16H,6-8H2,1-3H3/t10-/m1/s1
InChIKeyLRRIPIBAQGPQFV-SNVBAGLBSA-N
MW244.34 g/mol
LogP2.60
Rot. Bonds1

About (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 168957107) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID168957107
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(C)CC3
InChIInChI=1S/C15H20N2O/c1-10-8-12-13-9-11(18-3)4-5-14(13)16-15(12)6-7-17(10)2/h4-5,9-10,16H,6-8H2,1-3H3/t10-/m1/s1
InChIKeyLRRIPIBAQGPQFV-SNVBAGLBSA-N
XLogP2.60
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole with MolForge

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Related Compounds

3-tert-butyl-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole
CID 65335189
1-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methylmethanamine
CID 83843557
(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 113203936
7-methoxy-12-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872755
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
9-methoxy-3,4-dimethyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
CID 164872528
6-methoxy-3,3-dimethyl-1,2,4,9-tetrahydrocarbazole
CID 65335451
8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353
2-[(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)amino]-1-pyrrolidin-1-ylethanone
CID 91352168
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
6-methoxy-N-(2-morpholin-4-ylethyl)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203943

Frequently Asked Questions

What is the IUPAC name of (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 168957107) is (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is COc1ccc2[nH]c3c(c2c1)C[C@@H](C)N(C)CC3.
What is the InChIKey of (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is LRRIPIBAQGPQFV-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-8-12-13-9-11(18-3)4-5-14(13)16-15(12)6-7-17(10)2/h4-5,9-10,16H,6-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 244.34 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 168957107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).