(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H23N3O — CID 95802692

IUPAC(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(C)C)[C@H]3c1cccnc1
InChIInChI=1S/C20H23N3O/c1-13(2)23-10-8-16-17-11-15(24-3)6-7-18(17)22-19(16)20(23)14-5-4-9-21-12-14/h4-7,9,11-13,20,22H,8,10H2,1-3H3/t20-/m0/s1
InChIKeyIGJYEFICYLYPHR-FQEVSTJZSA-N
MW321.42 g/mol
LogP3.93
Rot. Bonds3

About (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 95802692) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID95802692
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(C)C)[C@H]3c1cccnc1
InChIInChI=1S/C20H23N3O/c1-13(2)23-10-8-16-17-11-15(24-3)6-7-18(17)22-19(16)20(23)14-5-4-9-21-12-14/h4-7,9,11-13,20,22H,8,10H2,1-3H3/t20-/m0/s1
InChIKeyIGJYEFICYLYPHR-FQEVSTJZSA-N
XLogP3.93
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-6-methoxy-2-propyl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802694
[2-methoxy-5-[[(1S)-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]methanol
CID 95802713
2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-methoxy-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 110222904
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
6-ethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5111847
1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42460412
N-cyclohexyl-6-methoxy-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 17026746
16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 3436174
4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-pyridin-3-ylmorpholine
CID 74237359
cyclopropyl-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92734696
1-isoquinolin-6-yl-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4600398
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071

Frequently Asked Questions

What is the IUPAC name of (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 95802692) is (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)CCN(C(C)C)[C@H]3c1cccnc1.
What is the InChIKey of (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is IGJYEFICYLYPHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N3O/c1-13(2)23-10-8-16-17-11-15(24-3)6-7-18(17)22-19(16)20(23)14-5-4-9-21-12-14/h4-7,9,11-13,20,22H,8,10H2,1-3H3/t20-/m0/s1.
What are the key properties of (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 321.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methoxy-2-propan-2-yl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 95802692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).