[2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide

C19H15BrN6O2 — CID 101443546

IUPAC[2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide
SMILESCn1cc(CCOC(=O)C(N=[N-])=C2C=CC=CC2=N[N+]#N)c2c(Br)cccc21
InChIInChI=1S/C19H15BrN6O2/c1-26-11-12(17-14(20)6-4-8-16(17)26)9-10-28-19(27)18(23-21)13-5-2-3-7-15(13)24-25-22/h2-8,11H,9-10H2,1H3
InChIKeyNZCMAUOVJJNXAC-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.64
Rot. Bonds5

About [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide

[2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide (PubChem CID 101443546) has the molecular formula C19H15BrN6O2 and a molecular weight of 439.27 g/mol. Its IUPAC name is [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide.

Molecular Properties

Compound Name[2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide
PubChem CID101443546
Molecular FormulaC19H15BrN6O2
Molecular Weight439.27 g/mol
Exact Mass438.04
IUPAC Name[2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide
SMILESCn1cc(CCOC(=O)C(N=[N-])=C2C=CC=CC2=N[N+]#N)c2c(Br)cccc21
InChIInChI=1S/C19H15BrN6O2/c1-26-11-12(17-14(20)6-4-8-16(17)26)9-10-28-19(27)18(23-21)13-5-2-3-7-15(13)24-25-22/h2-8,11H,9-10H2,1H3
InChIKeyNZCMAUOVJJNXAC-UHFFFAOYSA-N
XLogP4.64
TPSA106.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(2-isocyanoethyl)-1-methylindole
CID 83488756
4-bromo-3-(isocyanomethyl)-1-methylindole
CID 83488345
O-[2-(3-chloro-1-methylindol-4-yl)ethyl]hydroxylamine
CID 117322623
4-[(4-bromo-1-methylindol-3-yl)methyl]morpholine
CID 117171194
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
(3-ethyl-1-methylindol-4-yl)methanamine
CID 115017614
ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate
CID 117418386
methyl 1-methyl-3-(2-nitroethyl)indole-4-carboxylate
CID 11277005
cyclopropylmethyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]carbamate
CID 166732599
2-(4-methoxy-1-methylindol-3-yl)acetic acid
CID 82278588
2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate
CID 135067678
3-(4-methoxy-1-methylindol-3-yl)propan-1-amine
CID 82278662

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide?
The IUPAC name of [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide (CID 101443546) is [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide.
What is the SMILES notation for [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide?
The canonical SMILES for [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide is Cn1cc(CCOC(=O)C(N=[N-])=C2C=CC=CC2=N[N+]#N)c2c(Br)cccc21.
What is the InChIKey of [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide?
The InChIKey is NZCMAUOVJJNXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6O2/c1-26-11-12(17-14(20)6-4-8-16(17)26)9-10-28-19(27)18(23-21)13-5-2-3-7-15(13)24-25-22/h2-8,11H,9-10H2,1H3.
What are the key properties of [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide?
[2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide has a molecular weight of 439.27 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromo-1-methylindol-3-yl)ethoxy]-1-(6-diazonioiminocyclohexa-2,4-dien-1-ylidene)-2-oxoethyl]iminoazanide is sourced from PubChem (CID 101443546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).