N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide

C21H23N5O2S — CID 3143612

IUPACN-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide
SMILESCOCCNC(=O)Cn1cc(C=NNC(=S)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23N5O2S/c1-28-12-11-22-20(27)15-26-14-16(18-9-5-6-10-19(18)26)13-23-25-21(29)24-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15H2,1H3,(H,22,27)(H2,24,25,29)
InChIKeyZNCSLMKDDFDPJY-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.72
Rot. Bonds8

About N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide

N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide (PubChem CID 3143612) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide
PubChem CID3143612
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide
SMILESCOCCNC(=O)Cn1cc(C=NNC(=S)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C21H23N5O2S/c1-28-12-11-22-20(27)15-26-14-16(18-9-5-6-10-19(18)26)13-23-25-21(29)24-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15H2,1H3,(H,22,27)(H2,24,25,29)
InChIKeyZNCSLMKDDFDPJY-UHFFFAOYSA-N
XLogP2.72
TPSA79.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 3582277
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3309799
1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
CID 3946085
N-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3834315
1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 156580101
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
3-chloro-4-hydroxy-N-[[1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-yl]methylideneamino]benzamide
CID 72513951
2-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126154244
methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
CID 46553530
ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126353149
2-[3-(hydroxyiminomethyl)indol-1-yl]-N-(2-methylphenyl)acetamide
CID 154701184
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide (CID 3143612) is N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide is COCCNC(=O)Cn1cc(C=NNC(=S)Nc2ccccc2)c2ccccc21.
What is the InChIKey of N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide?
The InChIKey is ZNCSLMKDDFDPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-12-11-22-20(27)15-26-14-16(18-9-5-6-10-19(18)26)13-23-25-21(29)24-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15H2,1H3,(H,22,27)(H2,24,25,29).
What are the key properties of N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide?
N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide has a molecular weight of 409.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[3-[(phenylcarbamothioylhydrazinylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 3143612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).