7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole

C12H12N2O3 — CID 102417377

IUPAC7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole
SMILESCOc1cc([N+](=O)[O-])c2[nH]c3c(c2c1)CCC3
InChIInChI=1S/C12H12N2O3/c1-17-7-5-9-8-3-2-4-10(8)13-12(9)11(6-7)14(15)16/h5-6,13H,2-4H2,1H3
InChIKeyHBZNLDJTINIDNX-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.57
Rot. Bonds2

About 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole

7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole (PubChem CID 102417377) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole.

Molecular Properties

Compound Name7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole
PubChem CID102417377
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole
SMILESCOc1cc([N+](=O)[O-])c2[nH]c3c(c2c1)CCC3
InChIInChI=1S/C12H12N2O3/c1-17-7-5-9-8-3-2-4-10(8)13-12(9)11(6-7)14(15)16/h5-6,13H,2-4H2,1H3
InChIKeyHBZNLDJTINIDNX-UHFFFAOYSA-N
XLogP2.57
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
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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Related Compounds

6-methoxy-8-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 102414836
6-methoxy-2,2-dimethyl-8-nitro-3,9-dihydro-1H-carbazol-4-one
CID 134906911
6-methoxy-8-nitro-2-(trifluoromethyl)-1H-quinolin-4-one
CID 625643
5,8-dimethyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 10332067
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine
CID 10934571
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436
6-methoxy-8-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
CID 84637748
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
2-iodo-5-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969205
6-methoxy-3-methyl-8-nitroquinoline
CID 612677
methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 69163310

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole?
The IUPAC name of 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole (CID 102417377) is 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole.
What is the SMILES notation for 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole?
The canonical SMILES for 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole is COc1cc([N+](=O)[O-])c2[nH]c3c(c2c1)CCC3.
What is the InChIKey of 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole?
The InChIKey is HBZNLDJTINIDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-7-5-9-8-3-2-4-10(8)13-12(9)11(6-7)14(15)16/h5-6,13H,2-4H2,1H3.
What are the key properties of 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole?
7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole has a molecular weight of 232.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-nitro-1,2,3,4-tetrahydrocyclopenta[b]indole is sourced from PubChem (CID 102417377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).