1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate

C15H18N2O6 — CID 175264748

IUPAC1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate
SMILESCOCCCOc1cc([N+](=O)[O-])c2[nH]cc(C(C)OC=O)c2c1
InChIInChI=1S/C15H18N2O6/c1-10(23-9-18)13-8-16-15-12(13)6-11(7-14(15)17(19)20)22-5-3-4-21-2/h6-10,16H,3-5H2,1-2H3
InChIKeyCFPVIIXPGZCNTP-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.73
Rot. Bonds9

About 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate

1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate (PubChem CID 175264748) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate.

Molecular Properties

Compound Name1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate
PubChem CID175264748
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate
SMILESCOCCCOc1cc([N+](=O)[O-])c2[nH]cc(C(C)OC=O)c2c1
InChIInChI=1S/C15H18N2O6/c1-10(23-9-18)13-8-16-15-12(13)6-11(7-14(15)17(19)20)22-5-3-4-21-2/h6-10,16H,3-5H2,1-2H3
InChIKeyCFPVIIXPGZCNTP-UHFFFAOYSA-N
XLogP2.73
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate
CID 174599507
2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine
CID 10934571
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
ethyl formate;7-nitro-5-propoxy-1H-indole
CID 174620749
ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
CID 57476190
(5-nitro-6-propan-2-yl-3-pyridinyl) formate
CID 129062075
1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate
CID 174864169
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225
6-fluoro-3-(methoxymethyl)-8-nitro-1H-quinolin-4-one
CID 139782460
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate?
The IUPAC name of 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate (CID 175264748) is 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate.
What is the SMILES notation for 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate?
The canonical SMILES for 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate is COCCCOc1cc([N+](=O)[O-])c2[nH]cc(C(C)OC=O)c2c1.
What is the InChIKey of 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate?
The InChIKey is CFPVIIXPGZCNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-10(23-9-18)13-8-16-15-12(13)6-11(7-14(15)17(19)20)22-5-3-4-21-2/h6-10,16H,3-5H2,1-2H3.
What are the key properties of 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate?
1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate has a molecular weight of 322.32 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxypropoxy)-7-nitro-1H-indol-3-yl]ethyl formate is sourced from PubChem (CID 175264748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).