(3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C26H21N5O2 — CID 73354355

IUPAC(3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccccc1C1N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C26H21N5O2/c32-31(33)23-13-7-5-11-18(23)24-25-19(17-10-4-6-12-20(17)28-25)14-21(29-24)26-27-15-22(30-26)16-8-2-1-3-9-16/h1-13,15,21,24,28-29H,14H2,(H,27,30)/t21-,24?/m0/s1
InChIKeyZDLSKZKPNCDHHD-XEGCMXMBSA-N
MW435.49 g/mol
LogP5.44
Rot. Bonds4

About (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 73354355) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID73354355
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name(3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1ccccc1C1N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C26H21N5O2/c32-31(33)23-13-7-5-11-18(23)24-25-19(17-10-4-6-12-20(17)28-25)14-21(29-24)26-27-15-22(30-26)16-8-2-1-3-9-16/h1-13,15,21,24,28-29H,14H2,(H,27,30)/t21-,24?/m0/s1
InChIKeyZDLSKZKPNCDHHD-XEGCMXMBSA-N
XLogP5.44
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 73354355) is (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is O=[N+]([O-])c1ccccc1C1N[C@H](c2ncc(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is ZDLSKZKPNCDHHD-XEGCMXMBSA-N. The full InChI is InChI=1S/C26H21N5O2/c32-31(33)23-13-7-5-11-18(23)24-25-19(17-10-4-6-12-20(17)28-25)14-21(29-24)26-27-15-22(30-26)16-8-2-1-3-9-16/h1-13,15,21,24,28-29H,14H2,(H,27,30)/t21-,24?/m0/s1.
What are the key properties of (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 435.49 g/mol, XLogP of 5.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 73354355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).