[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite

C37H51N5O5 — CID 169183579

IUPAC[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
SMILESC=C/C=N/C(=C/c1c(CC(C)(C)CON=O)c2cc(-c3cc(O)cc(CCCCCCN(C)NC=O)c3)ccc2n1CC)C(C)OC
InChIInChI=1S/C37H51N5O5/c1-8-17-38-34(27(3)46-7)23-36-33(24-37(4,5)25-47-40-45)32-22-29(15-16-35(32)42(36)9-2)30-19-28(20-31(44)21-30)14-12-10-11-13-18-41(6)39-26-43/h8,15-17,19-23,26-27,44H,1,9-14,18,24-25H2,2-7H3,(H,39,43)/b34-23+,38-17+
InChIKeyGISZEFIJRFARBR-XKDWHZCWSA-N
MW645.85 g/mol
LogP7.63
Rot. Bonds21

About [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite

[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite (PubChem CID 169183579) has the molecular formula C37H51N5O5 and a molecular weight of 645.85 g/mol. Its IUPAC name is [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite.

Molecular Properties

Compound Name[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
PubChem CID169183579
Molecular FormulaC37H51N5O5
Molecular Weight645.85 g/mol
Exact Mass645.39
IUPAC Name[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
SMILESC=C/C=N/C(=C/c1c(CC(C)(C)CON=O)c2cc(-c3cc(O)cc(CCCCCCN(C)NC=O)c3)ccc2n1CC)C(C)OC
InChIInChI=1S/C37H51N5O5/c1-8-17-38-34(27(3)46-7)23-36-33(24-37(4,5)25-47-40-45)32-22-29(15-16-35(32)42(36)9-2)30-19-28(20-31(44)21-30)14-12-10-11-13-18-41(6)39-26-43/h8,15-17,19-23,26-27,44H,1,9-14,18,24-25H2,2-7H3,(H,39,43)/b34-23+,38-17+
InChIKeyGISZEFIJRFARBR-XKDWHZCWSA-N
XLogP7.63
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite 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

6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methyl-N-(3-methyl-1-oxobutan-2-yl)pyridine-3-carboxamide;[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite;methanamine
CID 169183577
[3-[2-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate;3-N,4-dimethylpent-1-ene-2,3-diamine;hydrazine
CID 169183567
[3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115835
7-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-hydroxyphenyl]-2-methylheptanal
CID 156736573
acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115653
[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 168983242
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115460
3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol
CID 166144448
[3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144145
[3-[5-[3-[2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane
CID 171516529
N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 166145388
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate
CID 166144825

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?
The IUPAC name of [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite (CID 169183579) is [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite.
What is the SMILES notation for [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?
The canonical SMILES for [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite is C=C/C=N/C(=C/c1c(CC(C)(C)CON=O)c2cc(-c3cc(O)cc(CCCCCCN(C)NC=O)c3)ccc2n1CC)C(C)OC.
What is the InChIKey of [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?
The InChIKey is GISZEFIJRFARBR-XKDWHZCWSA-N. The full InChI is InChI=1S/C37H51N5O5/c1-8-17-38-34(27(3)46-7)23-36-33(24-37(4,5)25-47-40-45)32-22-29(15-16-35(32)42(36)9-2)30-19-28(20-31(44)21-30)14-12-10-11-13-18-41(6)39-26-43/h8,15-17,19-23,26-27,44H,1,9-14,18,24-25H2,2-7H3,(H,39,43)/b34-23+,38-17+.
What are the key properties of [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite?
[3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite has a molecular weight of 645.85 g/mol, XLogP of 7.63, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-ethyl-5-[3-[6-[formamido(methyl)amino]hexyl]-5-hydroxyphenyl]-2-[(E)-3-methoxy-2-(prop-2-enylideneamino)but-1-enyl]indol-3-yl]-2,2-dimethylpropyl] nitrite is sourced from PubChem (CID 169183579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).