4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine

C23H27N3O2 — CID 139446491

IUPAC4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@H]3c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H27N3O2/c1-15-13-20-19-14-18(27-2)7-8-21(19)25-23(20)22(24-15)16-3-5-17(6-4-16)26-9-11-28-12-10-26/h3-8,14-15,22,24-25H,9-13H2,1-2H3/t15-,22-/m0/s1
InChIKeyQYRWJNZEVJGSBW-NYHFZMIOSA-N
MW377.49 g/mol
LogP3.64
Rot. Bonds3

About 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine

4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine (PubChem CID 139446491) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine
PubChem CID139446491
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@H]3c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H27N3O2/c1-15-13-20-19-14-18(27-2)7-8-21(19)25-23(20)22(24-15)16-3-5-17(6-4-16)26-9-11-28-12-10-26/h3-8,14-15,22,24-25H,9-13H2,1-2H3/t15-,22-/m0/s1
InChIKeyQYRWJNZEVJGSBW-NYHFZMIOSA-N
XLogP3.64
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 125482234
formic acid;methanol;6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142993285
4-[4-[(3S)-7-methoxy-3,6-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl]morpholine
CID 163823891
(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 139431916
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 84638099
(2R)-9-methoxy-2,3-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168957107
13-methoxy-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,6-dione
CID 18794211
4-[4-[5-(3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]morpholine
CID 53328488
7-methoxy-12-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene
CID 164872755
(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile
CID 139446619
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine?
The IUPAC name of 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) is 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine is COc1ccc2[nH]c3c(c2c1)C[C@H](C)N[C@H]3c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine?
The InChIKey is QYRWJNZEVJGSBW-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15-13-20-19-14-18(27-2)7-8-21(19)25-23(20)22(24-15)16-3-5-17(6-4-16)26-9-11-28-12-10-26/h3-8,14-15,22,24-25H,9-13H2,1-2H3/t15-,22-/m0/s1.
What are the key properties of 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine?
4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine has a molecular weight of 377.49 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine is sourced from PubChem (CID 139446491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).