4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C29H29N3O4 — CID 19435196

IUPAC4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)CN(CCc2ccccc2)CCC1(c1cccc(O)c1)C3
InChIInChI=1S/C29H29N3O4/c33-23-8-4-7-21(15-23)28-12-14-31(13-11-20-5-2-1-3-6-20)19-29(28,34)17-25-24-16-22(32(35)36)9-10-26(24)30-27(25)18-28/h1-10,15-16,30,33-34H,11-14,17-19H2
InChIKeyBBUOUBIERNUXKN-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.50
Rot. Bonds5

About 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435196) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435196
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)CN(CCc2ccccc2)CCC1(c1cccc(O)c1)C3
InChIInChI=1S/C29H29N3O4/c33-23-8-4-7-21(15-23)28-12-14-31(13-11-20-5-2-1-3-6-20)19-29(28,34)17-25-24-16-22(32(35)36)9-10-26(24)30-27(25)18-28/h1-10,15-16,30,33-34H,11-14,17-19H2
InChIKeyBBUOUBIERNUXKN-UHFFFAOYSA-N
XLogP4.50
TPSA102.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435196) is 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)CN(CCc2ccccc2)CCC1(c1cccc(O)c1)C3.
What is the InChIKey of 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is BBUOUBIERNUXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c33-23-8-4-7-21(15-23)28-12-14-31(13-11-20-5-2-1-3-6-20)19-29(28,34)17-25-24-16-22(32(35)36)9-10-26(24)30-27(25)18-28/h1-10,15-16,30,33-34H,11-14,17-19H2.
What are the key properties of 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 483.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3-hydroxyphenyl)-9-nitro-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).