N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide

C23H25N5O5 — CID 10343791

IUPACN-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
SMILESCOc1cc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC#N)cc(OC)c1OC
InChIInChI=1S/C23H25N5O5/c1-31-19-11-15(12-20(32-2)21(19)33-3)27-23(30)28-18(22(29)25-9-8-24)10-14-13-26-17-7-5-4-6-16(14)17/h4-7,11-13,18,26H,9-10H2,1-3H3,(H,25,29)(H2,27,28,30)
InChIKeyBTXKXZHMCXIHCS-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.57
Rot. Bonds9

About N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide

N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide (PubChem CID 10343791) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
PubChem CID10343791
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC NameN-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
SMILESCOc1cc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC#N)cc(OC)c1OC
InChIInChI=1S/C23H25N5O5/c1-31-19-11-15(12-20(32-2)21(19)33-3)27-23(30)28-18(22(29)25-9-8-24)10-14-13-26-17-7-5-4-6-16(14)17/h4-7,11-13,18,26H,9-10H2,1-3H3,(H,25,29)(H2,27,28,30)
InChIKeyBTXKXZHMCXIHCS-UHFFFAOYSA-N
XLogP2.57
TPSA137.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide 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

N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
CID 10340528
(2S)-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)-N-propan-2-ylpropanamide
CID 110286300
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide
CID 87927834
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 19003159
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92876039
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 146680892
ethyl 3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]propanoyl]amino]propanoate
CID 131719109
3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 19074759

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide?
The IUPAC name of N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide (CID 10343791) is N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide is COc1cc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC#N)cc(OC)c1OC.
What is the InChIKey of N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide?
The InChIKey is BTXKXZHMCXIHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-31-19-11-15(12-20(32-2)21(19)33-3)27-23(30)28-18(22(29)25-9-8-24)10-14-13-26-17-7-5-4-6-16(14)17/h4-7,11-13,18,26H,9-10H2,1-3H3,(H,25,29)(H2,27,28,30).
What are the key properties of N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide?
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide has a molecular weight of 451.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 10343791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).