1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol

C17H15N3O4 — CID 135059885

IUPAC1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol
SMILESO=[N+]([O-])c1ccc(C2NCCc3c2[nH]c2cc(O)c(O)cc32)cc1
InChIInChI=1S/C17H15N3O4/c21-14-7-12-11-5-6-18-16(17(11)19-13(12)8-15(14)22)9-1-3-10(4-2-9)20(23)24/h1-4,7-8,16,18-19,21-22H,5-6H2
InChIKeyQQBRXOOTGUTDIX-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.72
Rot. Bonds2

About 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol

1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol (PubChem CID 135059885) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol
PubChem CID135059885
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol
SMILESO=[N+]([O-])c1ccc(C2NCCc3c2[nH]c2cc(O)c(O)cc32)cc1
InChIInChI=1S/C17H15N3O4/c21-14-7-12-11-5-6-18-16(17(11)19-13(12)8-15(14)22)9-1-3-10(4-2-9)20(23)24/h1-4,7-8,16,18-19,21-22H,5-6H2
InChIKeyQQBRXOOTGUTDIX-UHFFFAOYSA-N
XLogP2.72
TPSA111.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90485664
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
(1S)-1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 41190387
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
(4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 7062069
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357
1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3300125
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol?
The IUPAC name of 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol (CID 135059885) is 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol.
What is the SMILES notation for 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol?
The canonical SMILES for 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol is O=[N+]([O-])c1ccc(C2NCCc3c2[nH]c2cc(O)c(O)cc32)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol?
The InChIKey is QQBRXOOTGUTDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-14-7-12-11-5-6-18-16(17(11)19-13(12)8-15(14)22)9-1-3-10(4-2-9)20(23)24/h1-4,7-8,16,18-19,21-22H,5-6H2.
What are the key properties of 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol?
1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol has a molecular weight of 325.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol is sourced from PubChem (CID 135059885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).