1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate

C16H14N4O4 — CID 174864169

IUPAC1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate
SMILESCC(OC=O)c1c[nH]c2c([N+](=O)[O-])ccc(Nc3cccnc3)c12
InChIInChI=1S/C16H14N4O4/c1-10(24-9-21)12-8-18-16-14(20(22)23)5-4-13(15(12)16)19-11-3-2-6-17-7-11/h2-10,18-19H,1H3
InChIKeyXBYPDXQQYIRIEW-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.45
Rot. Bonds6

About 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate

1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate (PubChem CID 174864169) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate.

Molecular Properties

Compound Name1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate
PubChem CID174864169
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate
SMILESCC(OC=O)c1c[nH]c2c([N+](=O)[O-])ccc(Nc3cccnc3)c12
InChIInChI=1S/C16H14N4O4/c1-10(24-9-21)12-8-18-16-14(20(22)23)5-4-13(15(12)16)19-11-3-2-6-17-7-11/h2-10,18-19H,1H3
InChIKeyXBYPDXQQYIRIEW-UHFFFAOYSA-N
XLogP3.45
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine
CID 174864172
2-ethyl-7-nitro-N-pyridin-3-yl-1H-indol-4-amine
CID 174864199
N-(5-fluoro-2-nitrophenyl)pyridin-3-amine
CID 58459332
1-(5-chloro-7-nitro-1H-indol-3-yl)ethyl formate
CID 174599507
3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine
CID 71504070
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 51251930
2-(pyridin-3-ylamino)benzaldehyde
CID 125483915
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
(2S)-2-(pyridin-3-ylamino)propanoic acid
CID 159663521
3-(methylamino)-4-nitro-N-pyridin-3-ylbenzamide
CID 62681560
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249

Frequently Asked Questions

What is the IUPAC name of 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate?
The IUPAC name of 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate (CID 174864169) is 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate.
What is the SMILES notation for 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate?
The canonical SMILES for 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate is CC(OC=O)c1c[nH]c2c([N+](=O)[O-])ccc(Nc3cccnc3)c12.
What is the InChIKey of 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate?
The InChIKey is XBYPDXQQYIRIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-10(24-9-21)12-8-18-16-14(20(22)23)5-4-13(15(12)16)19-11-3-2-6-17-7-11/h2-10,18-19H,1H3.
What are the key properties of 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate?
1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate has a molecular weight of 326.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-nitro-4-(pyridin-3-ylamino)-1H-indol-3-yl]ethyl formate is sourced from PubChem (CID 174864169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).