3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol

C29H29N3O3 — CID 19435312

IUPAC3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
SMILESO=[N+]([O-])c1cccc2[nH]c3c(c12)CC1CN(CCc2ccccc2)CCC1(c1cccc(O)c1)C3
InChIInChI=1S/C29H29N3O3/c33-23-9-4-8-21(16-23)29-13-15-31(14-12-20-6-2-1-3-7-20)19-22(29)17-24-26(18-29)30-25-10-5-11-27(28(24)25)32(34)35/h1-11,16,22,30,33H,12-15,17-19H2
InChIKeyHIUXYIFFHNWHJZ-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.38
Rot. Bonds5

About 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol

3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol (PubChem CID 19435312) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol.

Molecular Properties

Compound Name3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
PubChem CID19435312
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
SMILESO=[N+]([O-])c1cccc2[nH]c3c(c12)CC1CN(CCc2ccccc2)CCC1(c1cccc(O)c1)C3
InChIInChI=1S/C29H29N3O3/c33-23-9-4-8-21(16-23)29-13-15-31(14-12-20-6-2-1-3-7-20)19-22(29)17-24-26(18-29)30-25-10-5-11-27(28(24)25)32(34)35/h1-11,16,22,30,33H,12-15,17-19H2
InChIKeyHIUXYIFFHNWHJZ-UHFFFAOYSA-N
XLogP5.38
TPSA82.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?
The IUPAC name of 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol (CID 19435312) is 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol.
What is the SMILES notation for 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?
The canonical SMILES for 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol is O=[N+]([O-])c1cccc2[nH]c3c(c12)CC1CN(CCc2ccccc2)CCC1(c1cccc(O)c1)C3.
What is the InChIKey of 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?
The InChIKey is HIUXYIFFHNWHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-23-9-4-8-21(16-23)29-13-15-31(14-12-20-6-2-1-3-7-20)19-22(29)17-24-26(18-29)30-25-10-5-11-27(28(24)25)32(34)35/h1-11,16,22,30,33H,12-15,17-19H2.
What are the key properties of 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol?
3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol has a molecular weight of 467.57 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-nitro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol is sourced from PubChem (CID 19435312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).