(2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole

C21H22N2O2 — CID 101495024

IUPAC(2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole
SMILESCc1ccc([C@@H]2c3c(n(C)c4ccccc34)C[C@H](C)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O2/c1-13-8-10-15(11-9-13)19-20-16-6-4-5-7-17(16)22(3)18(20)12-14(2)21(19)23(24)25/h4-11,14,19,21H,12H2,1-3H3/t14-,19+,21-/m0/s1
InChIKeyQGSBNEQWSRNUHB-ZKYUUJBMSA-N
MW334.42 g/mol
LogP4.46
Rot. Bonds2

About (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole

(2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole (PubChem CID 101495024) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Name(2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole
PubChem CID101495024
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole
SMILESCc1ccc([C@@H]2c3c(n(C)c4ccccc34)C[C@H](C)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O2/c1-13-8-10-15(11-9-13)19-20-16-6-4-5-7-17(16)22(3)18(20)12-14(2)21(19)23(24)25/h4-11,14,19,21H,12H2,1-3H3/t14-,19+,21-/m0/s1
InChIKeyQGSBNEQWSRNUHB-ZKYUUJBMSA-N
XLogP4.46
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole (CID 101495024) is (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole is Cc1ccc([C@@H]2c3c(n(C)c4ccccc34)C[C@H](C)[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole?
The InChIKey is QGSBNEQWSRNUHB-ZKYUUJBMSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13-8-10-15(11-9-13)19-20-16-6-4-5-7-17(16)22(3)18(20)12-14(2)21(19)23(24)25/h4-11,14,19,21H,12H2,1-3H3/t14-,19+,21-/m0/s1.
What are the key properties of (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole?
(2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole has a molecular weight of 334.42 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 101495024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).