N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

C28H30N4O3 — CID 23648329

IUPACN-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H30N4O3/c1-19-6-5-8-21(16-19)27(33)32-26(18-23-17-20-7-3-4-9-25(20)31-23)28(34)30-15-14-29-22-10-12-24(35-2)13-11-22/h3-13,16-17,26,29,31H,14-15,18H2,1-2H3,(H,30,34)(H,32,33)/t26-/m0/s1
InChIKeyAILYNURCKULGFG-SANMLTNESA-N
MW470.57 g/mol
LogP4.05
Rot. Bonds10

About N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 23648329) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID23648329
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC NameN-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H30N4O3/c1-19-6-5-8-21(16-19)27(33)32-26(18-23-17-20-7-3-4-9-25(20)31-23)28(34)30-15-14-29-22-10-12-24(35-2)13-11-22/h3-13,16-17,26,29,31H,14-15,18H2,1-2H3,(H,30,34)(H,32,33)/t26-/m0/s1
InChIKeyAILYNURCKULGFG-SANMLTNESA-N
XLogP4.05
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Hortiacine
CID 378227
Asp-9521
CID 25210792
2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
2-(1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5315108
2-(6-fluoro-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 16762233
3-{5-[2-(4-acetylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}-1,2-dihydroquinolin-2-one
CID 5329373
5-(benzyloxy)-N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 10907552
N-(((S)-Hydroxycarbamoyl)-{(R)-1-[4-(2-methyl-quinolin-4-ylmethoxy)-phenyl]-2-oxo-pyrrolidin-3-yl}-methyl)-benzamide
CID 9936625
N-(2-methoxybenzyl)-5-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)propyl)-1H-indole-2-carboxamide
CID 9957764
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 9978693

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (CID 23648329) is N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is AILYNURCKULGFG-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N4O3/c1-19-6-5-8-21(16-19)27(33)32-26(18-23-17-20-7-3-4-9-25(20)31-23)28(34)30-15-14-29-22-10-12-24(35-2)13-11-22/h3-13,16-17,26,29,31H,14-15,18H2,1-2H3,(H,30,34)(H,32,33)/t26-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 470.57 g/mol, XLogP of 4.05, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).