1-(3-chloropropyl)-5-(2-nitropropyl)indole

C14H17ClN2O2 — CID 141414138

IUPAC1-(3-chloropropyl)-5-(2-nitropropyl)indole
SMILESCC(Cc1ccc2c(ccn2CCCCl)c1)[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O2/c1-11(17(18)19)9-12-3-4-14-13(10-12)5-8-16(14)7-2-6-15/h3-5,8,10-11H,2,6-7,9H2,1H3
InChIKeySVJNFPOQFMBOOK-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.48
Rot. Bonds6

About 1-(3-chloropropyl)-5-(2-nitropropyl)indole

1-(3-chloropropyl)-5-(2-nitropropyl)indole (PubChem CID 141414138) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-(3-chloropropyl)-5-(2-nitropropyl)indole.

Molecular Properties

Compound Name1-(3-chloropropyl)-5-(2-nitropropyl)indole
PubChem CID141414138
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name1-(3-chloropropyl)-5-(2-nitropropyl)indole
SMILESCC(Cc1ccc2c(ccn2CCCCl)c1)[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O2/c1-11(17(18)19)9-12-3-4-14-13(10-12)5-8-16(14)7-2-6-15/h3-5,8,10-11H,2,6-7,9H2,1H3
InChIKeySVJNFPOQFMBOOK-UHFFFAOYSA-N
XLogP3.48
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-(1-pentylindol-5-yl)propan-2-amine
CID 102917546
1-[1-(3-methylbutyl)indol-5-yl]propan-2-amine
CID 102917538
1-[1-(2-ethylsulfonylethyl)indol-5-yl]propan-2-amine
CID 102917550
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
(1-butylindol-5-yl)methanol
CID 102912394
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
3-(1-hexylindol-5-yl)propanoic acid
CID 20770765
3-[5-(ethylaminomethyl)indol-1-yl]propan-1-ol
CID 102915831
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
[1-(4-methoxybutyl)indol-5-yl]methanol
CID 102912647

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-5-(2-nitropropyl)indole?
The IUPAC name of 1-(3-chloropropyl)-5-(2-nitropropyl)indole (CID 141414138) is 1-(3-chloropropyl)-5-(2-nitropropyl)indole.
What is the SMILES notation for 1-(3-chloropropyl)-5-(2-nitropropyl)indole?
The canonical SMILES for 1-(3-chloropropyl)-5-(2-nitropropyl)indole is CC(Cc1ccc2c(ccn2CCCCl)c1)[N+](=O)[O-].
What is the InChIKey of 1-(3-chloropropyl)-5-(2-nitropropyl)indole?
The InChIKey is SVJNFPOQFMBOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-11(17(18)19)9-12-3-4-14-13(10-12)5-8-16(14)7-2-6-15/h3-5,8,10-11H,2,6-7,9H2,1H3.
What are the key properties of 1-(3-chloropropyl)-5-(2-nitropropyl)indole?
1-(3-chloropropyl)-5-(2-nitropropyl)indole has a molecular weight of 280.76 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-5-(2-nitropropyl)indole is sourced from PubChem (CID 141414138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).