4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol

C17H15ClN2O2 — CID 92727171

IUPAC4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
SMILESOc1ccc([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)cc1O
InChIInChI=1S/C17H15ClN2O2/c18-10-2-3-13-12(8-10)11-5-6-19-16(17(11)20-13)9-1-4-14(21)15(22)7-9/h1-4,7-8,16,19-22H,5-6H2/t16-/m0/s1
InChIKeyMKMIYFNXTRAQHZ-INIZCTEOSA-N
MW314.77 g/mol
LogP3.47
Rot. Bonds1

About 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol

4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol (PubChem CID 92727171) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
PubChem CID92727171
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
SMILESOc1ccc([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)cc1O
InChIInChI=1S/C17H15ClN2O2/c18-10-2-3-13-12(8-10)11-5-6-19-16(17(11)20-13)9-1-4-14(21)15(22)7-9/h1-4,7-8,16,19-22H,5-6H2/t16-/m0/s1
InChIKeyMKMIYFNXTRAQHZ-INIZCTEOSA-N
XLogP3.47
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
4-(6-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)benzene-1,2-diol;hydrochloride
CID 53306125
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677590
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
5-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 29146845
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
6-bromo-1-(2,5-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678632
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 143312652
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol (CID 92727171) is 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol is Oc1ccc([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)cc1O.
What is the InChIKey of 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol?
The InChIKey is MKMIYFNXTRAQHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-10-2-3-13-12(8-10)11-5-6-19-16(17(11)20-13)9-1-4-14(21)15(22)7-9/h1-4,7-8,16,19-22H,5-6H2/t16-/m0/s1.
What are the key properties of 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol?
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol has a molecular weight of 314.77 g/mol, XLogP of 3.47, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol is sourced from PubChem (CID 92727171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).