7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole

C20H24N2O2 — CID 2856856

IUPAC7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole
SMILESCc1[nH]c2c(C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])cc2c1C
InChIInChI=1S/C20H24N2O2/c1-11-12(2)21-19-17(11)6-16(22(23)24)7-18(19)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15,21H,3-5,8-10H2,1-2H3
InChIKeyCLLLVULNOMQCRB-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.16
Rot. Bonds2

About 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole

7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole (PubChem CID 2856856) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole.

Molecular Properties

Compound Name7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole
PubChem CID2856856
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole
SMILESCc1[nH]c2c(C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])cc2c1C
InChIInChI=1S/C20H24N2O2/c1-11-12(2)21-19-17(11)6-16(22(23)24)7-18(19)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15,21H,3-5,8-10H2,1-2H3
InChIKeyCLLLVULNOMQCRB-UHFFFAOYSA-N
XLogP5.16
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole?
The IUPAC name of 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole (CID 2856856) is 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole.
What is the SMILES notation for 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole?
The canonical SMILES for 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole is Cc1[nH]c2c(C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])cc2c1C.
What is the InChIKey of 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole?
The InChIKey is CLLLVULNOMQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-11-12(2)21-19-17(11)6-16(22(23)24)7-18(19)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15,21H,3-5,8-10H2,1-2H3.
What are the key properties of 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole?
7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole has a molecular weight of 324.42 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantyl)-2,3-dimethyl-5-nitro-1H-indole is sourced from PubChem (CID 2856856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).