1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate

C11H9ClN2O4 — CID 174599507

IUPAC1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate
SMILESCC(OC=O)c1c[nH]c2c([N+](=O)[O-])cc(Cl)cc12
InChIInChI=1S/C11H9ClN2O4/c1-6(18-5-15)9-4-13-11-8(9)2-7(12)3-10(11)14(16)17/h2-6,13H,1H3
InChIKeyPXIMXRXNCQYRMH-UHFFFAOYSA-N
MW268.66 g/mol
LogP2.96
Rot. Bonds4

About 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate

1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate (PubChem CID 174599507) has the molecular formula C11H9ClN2O4 and a molecular weight of 268.66 g/mol. Its IUPAC name is 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate.

Molecular Properties

Compound Name1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate
PubChem CID174599507
Molecular FormulaC11H9ClN2O4
Molecular Weight268.66 g/mol
Exact Mass268.03
IUPAC Name1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate
SMILESCC(OC=O)c1c[nH]c2c([N+](=O)[O-])cc(Cl)cc12
InChIInChI=1S/C11H9ClN2O4/c1-6(18-5-15)9-4-13-11-8(9)2-7(12)3-10(11)14(16)17/h2-6,13H,1H3
InChIKeyPXIMXRXNCQYRMH-UHFFFAOYSA-N
XLogP2.96
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate
CID 175264748
1-[5-chloro-7-[(dimethylamino)methyl]-1H-indol-3-yl]ethyl formate
CID 174600351
2,5-dichloro-7-nitro-1H-indole-3-carbaldehyde
CID 3538847
1-(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl formate
CID 174446566
1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate
CID 174864169
2-(5,7-dichloro-1H-indol-3-yl)propanoic acid
CID 14535950
5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
CID 171005168
(7-nitro-1H-indol-3-yl) formate
CID 174450911
4-chloro-2,6-dinitrophenolate
CID 36690453
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
CID 24729323
5-chloro-7-nitro-1H-indole-2-carboxylic acid
CID 59542969

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate?
The IUPAC name of 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate (CID 174599507) is 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate.
What is the SMILES notation for 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate?
The canonical SMILES for 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate is CC(OC=O)c1c[nH]c2c([N+](=O)[O-])cc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate?
The InChIKey is PXIMXRXNCQYRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4/c1-6(18-5-15)9-4-13-11-8(9)2-7(12)3-10(11)14(16)17/h2-6,13H,1H3.
What are the key properties of 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate?
1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate has a molecular weight of 268.66 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate is sourced from PubChem (CID 174599507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).