(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C14H18N2O — CID 125482234

IUPAC(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@H]3C
InChIInChI=1S/C14H18N2O/c1-8-6-12-11-7-10(17-3)4-5-13(11)16-14(12)9(2)15-8/h4-5,7-9,15-16H,6H2,1-3H3/t8-,9-/m0/s1
InChIKeyMDLLZYWHXHOZPX-IUCAKERBSA-N
MW230.31 g/mol
LogP2.77
Rot. Bonds1

About (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 125482234) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID125482234
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@H]3C
InChIInChI=1S/C14H18N2O/c1-8-6-12-11-7-10(17-3)4-5-13(11)16-14(12)9(2)15-8/h4-5,7-9,15-16H,6H2,1-3H3/t8-,9-/m0/s1
InChIKeyMDLLZYWHXHOZPX-IUCAKERBSA-N
XLogP2.77
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

formic acid;methanol;6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142993285
6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 84638099
(1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 124706683
(1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 125482199
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine
CID 139446491
7-methoxy-12-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872755
4-methoxy-10-methyl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-12-one
CID 25056414
6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64687418
(1R,3R)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 96722646
acetylene;7-methoxy-16-methyl-3,12-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 177142000
(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 125482234) is (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@H]3C.
What is the InChIKey of (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is MDLLZYWHXHOZPX-IUCAKERBSA-N. The full InChI is InChI=1S/C14H18N2O/c1-8-6-12-11-7-10(17-3)4-5-13(11)16-14(12)9(2)15-8/h4-5,7-9,15-16H,6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 230.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 125482234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).