(1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C17H16N2 — CID 746501

IUPAC(1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2/t16-/m1/s1
InChIKeyINERHEQVAVQJBO-MRXNPFEDSA-N
MW248.33 g/mol
LogP3.40
Rot. Bonds1

About (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 746501) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID746501
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name(1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2/t16-/m1/s1
InChIKeyINERHEQVAVQJBO-MRXNPFEDSA-N
XLogP3.40
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
Carbazole
CID 6854
3,3'-Diindolylmethane
CID 3071
Gramine
CID 6890
Beta-Carboline
CID 64961
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Tetrahydro-beta-carboline
CID 107838
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367

Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 746501) is (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is c1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is INERHEQVAVQJBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2/t16-/m1/s1.
What are the key properties of (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 248.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 746501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).