3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide

C23H27N5O3 — CID 85326022

IUPAC3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide
SMILESCC(Cc1cccc(C(N)=NO)c1)C(=O)NCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H27N5O3/c1-15(11-16-5-4-6-17(12-16)22(24)28-31)23(30)27-14-21(29)25-10-9-18-13-26-20-8-3-2-7-19(18)20/h2-8,12-13,15,26,31H,9-11,14H2,1H3,(H2,24,28)(H,25,29)(H,27,30)
InChIKeyYSPUAFMAYXRVGO-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.92
Rot. Bonds9

About 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide

3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide (PubChem CID 85326022) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide
PubChem CID85326022
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide
SMILESCC(Cc1cccc(C(N)=NO)c1)C(=O)NCC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C23H27N5O3/c1-15(11-16-5-4-6-17(12-16)22(24)28-31)23(30)27-14-21(29)25-10-9-18-13-26-20-8-3-2-7-19(18)20/h2-8,12-13,15,26,31H,9-11,14H2,1H3,(H2,24,28)(H,25,29)(H,27,30)
InChIKeyYSPUAFMAYXRVGO-UHFFFAOYSA-N
XLogP1.92
TPSA132.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-carbamimidoyl-2-methoxyphenyl)-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide
CID 10224952
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993936
N-[2-(1H-indol-3-yl)ethyl]-2-(propan-2-ylcarbamoylamino)acetamide
CID 112993944
2-(3-amino-N-methylanilino)-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]propanamide
CID 10293991
2-amino-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]acetamide
CID 61258221
N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4879415
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
2-[2-(1H-indol-3-yl)ethylamino]-N-(2-phenylethyl)acetamide
CID 108999978
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19945101
N-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)benzamide
CID 51200340
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018

Frequently Asked Questions

What is the IUPAC name of 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide?
The IUPAC name of 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide (CID 85326022) is 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide.
What is the SMILES notation for 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide?
The canonical SMILES for 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide is CC(Cc1cccc(C(N)=NO)c1)C(=O)NCC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide?
The InChIKey is YSPUAFMAYXRVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(11-16-5-4-6-17(12-16)22(24)28-31)23(30)27-14-21(29)25-10-9-18-13-26-20-8-3-2-7-19(18)20/h2-8,12-13,15,26,31H,9-11,14H2,1H3,(H2,24,28)(H,25,29)(H,27,30).
What are the key properties of 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide?
3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 421.50 g/mol, XLogP of 1.92, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 85326022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).