N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide

C22H23N5O2S — CID 87927834

IUPACN-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide
SMILESCOc1ccc(NC(=S)NC(Cc2c[nH]c3ccccc23)C(=O)NCCC#N)cc1
InChIInChI=1S/C22H23N5O2S/c1-29-17-9-7-16(8-10-17)26-22(30)27-20(21(28)24-12-4-11-23)13-15-14-25-19-6-3-2-5-18(15)19/h2-3,5-10,14,20,25H,4,12-13H2,1H3,(H,24,28)(H2,26,27,30)
InChIKeyYBXXWDAPGBLFBT-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.10
Rot. Bonds8

About N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide

N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide (PubChem CID 87927834) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide
PubChem CID87927834
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide
SMILESCOc1ccc(NC(=S)NC(Cc2c[nH]c3ccccc23)C(=O)NCCC#N)cc1
InChIInChI=1S/C22H23N5O2S/c1-29-17-9-7-16(8-10-17)26-22(30)27-20(21(28)24-12-4-11-23)13-15-14-25-19-6-3-2-5-18(15)19/h2-3,5-10,14,20,25H,4,12-13H2,1H3,(H,24,28)(H2,26,27,30)
InChIKeyYBXXWDAPGBLFBT-UHFFFAOYSA-N
XLogP3.10
TPSA101.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
2-acetamido-3-(1H-indol-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 4919452
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 10343791
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
(2S)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)carbamothioylamino]propanoic acid
CID 139069173
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
N-[5-(diethylamino)pentan-2-yl]-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 143048942
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 155547991

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide (CID 87927834) is N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide is COc1ccc(NC(=S)NC(Cc2c[nH]c3ccccc23)C(=O)NCCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide?
The InChIKey is YBXXWDAPGBLFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-29-17-9-7-16(8-10-17)26-22(30)27-20(21(28)24-12-4-11-23)13-15-14-25-19-6-3-2-5-18(15)19/h2-3,5-10,14,20,25H,4,12-13H2,1H3,(H,24,28)(H2,26,27,30).
What are the key properties of N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide?
N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide has a molecular weight of 421.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide is sourced from PubChem (CID 87927834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).