6-nitro-3-(piperazin-1-ylmethyl)-1H-indole

C13H16N4O2 — CID 118993451

IUPAC6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
SMILESO=[N+]([O-])c1ccc2c(CN3CCNCC3)c[nH]c2c1
InChIInChI=1S/C13H16N4O2/c18-17(19)11-1-2-12-10(8-15-13(12)7-11)9-16-5-3-14-4-6-16/h1-2,7-8,14-15H,3-6,9H2
InChIKeyFBTAVBSOEZTENF-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.48
Rot. Bonds3

About 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole

6-nitro-3-(piperazin-1-ylmethyl)-1H-indole (PubChem CID 118993451) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole.

Molecular Properties

Compound Name6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
PubChem CID118993451
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
SMILESO=[N+]([O-])c1ccc2c(CN3CCNCC3)c[nH]c2c1
InChIInChI=1S/C13H16N4O2/c18-17(19)11-1-2-12-10(8-15-13(12)7-11)9-16-5-3-14-4-6-16/h1-2,7-8,14-15H,3-6,9H2
InChIKeyFBTAVBSOEZTENF-UHFFFAOYSA-N
XLogP1.48
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.48
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'}

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Related Compounds

1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
3-(methylsulfanylmethyl)-6-nitro-1H-indole
CID 23245098
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673497
dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
CID 139159274
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 90486114
5-methyl-3-(piperazin-1-ylmethyl)-1H-indole
CID 82277559
3-(piperazin-1-ylmethyl)-1H-indol-5-ol
CID 117174988
3-[(6-nitro-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 166517326
3-bromo-6-nitro-1H-indole
CID 14707934
6-chloro-5-methoxy-3-(piperazin-1-ylmethyl)-1H-indole
CID 98035174
1-[(3-methyl-5-nitrophenyl)methyl]piperazine
CID 82510494
1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
CID 174561266

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole?
The IUPAC name of 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole (CID 118993451) is 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole.
What is the SMILES notation for 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole?
The canonical SMILES for 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole is O=[N+]([O-])c1ccc2c(CN3CCNCC3)c[nH]c2c1.
What is the InChIKey of 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole?
The InChIKey is FBTAVBSOEZTENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-17(19)11-1-2-12-10(8-15-13(12)7-11)9-16-5-3-14-4-6-16/h1-2,7-8,14-15H,3-6,9H2.
What are the key properties of 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole?
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole has a molecular weight of 260.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(piperazin-1-ylmethyl)-1H-indole is sourced from PubChem (CID 118993451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).