4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol

C21H18N2OS — CID 39902704

IUPAC4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol
SMILESOc1ccc([C@@H]2NC[C@@H](c3cccs3)c3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C21H18N2OS/c24-14-9-7-13(8-10-14)20-21-19(15-4-1-2-5-17(15)23-21)16(12-22-20)18-6-3-11-25-18/h1-11,16,20,22-24H,12H2/t16-,20-/m0/s1
InChIKeyVRGSDOREZIQCQX-JXFKEZNVSA-N
MW346.46 g/mol
LogP4.76
Rot. Bonds2

About 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol

4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol (PubChem CID 39902704) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol.

Molecular Properties

Compound Name4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol
PubChem CID39902704
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol
SMILESOc1ccc([C@@H]2NC[C@@H](c3cccs3)c3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C21H18N2OS/c24-14-9-7-13(8-10-14)20-21-19(15-4-1-2-5-17(15)23-21)16(12-22-20)18-6-3-11-25-18/h1-11,16,20,22-24H,12H2/t16-,20-/m0/s1
InChIKeyVRGSDOREZIQCQX-JXFKEZNVSA-N
XLogP4.76
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol?
The IUPAC name of 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol (CID 39902704) is 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol.
What is the SMILES notation for 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol?
The canonical SMILES for 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol is Oc1ccc([C@@H]2NC[C@@H](c3cccs3)c3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol?
The InChIKey is VRGSDOREZIQCQX-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H18N2OS/c24-14-9-7-13(8-10-14)20-21-19(15-4-1-2-5-17(15)23-21)16(12-22-20)18-6-3-11-25-18/h1-11,16,20,22-24H,12H2/t16-,20-/m0/s1.
What are the key properties of 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol?
4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol has a molecular weight of 346.46 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol is sourced from PubChem (CID 39902704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).