ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate

C27H35N5O4 — CID 142479000

IUPACethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(CNN)cc1NC(=O)C(C)n1cc(C)c2ccc(C(=O)NC)cc21
InChIInChI=1S/C27H35N5O4/c1-5-36-25(33)8-6-7-20-10-9-19(15-30-28)13-23(20)31-26(34)18(3)32-16-17(2)22-12-11-21(14-24(22)32)27(35)29-4/h9-14,16,18,30H,5-8,15,28H2,1-4H3,(H,29,35)(H,31,34)
InChIKeyZQZQVKJSRWSXBQ-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.36
Rot. Bonds11

About ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate

ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate (PubChem CID 142479000) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate
PubChem CID142479000
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Nameethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(CNN)cc1NC(=O)C(C)n1cc(C)c2ccc(C(=O)NC)cc21
InChIInChI=1S/C27H35N5O4/c1-5-36-25(33)8-6-7-20-10-9-19(15-30-28)13-23(20)31-26(34)18(3)32-16-17(2)22-12-11-21(14-24(22)32)27(35)29-4/h9-14,16,18,30H,5-8,15,28H2,1-4H3,(H,29,35)(H,31,34)
InChIKeyZQZQVKJSRWSXBQ-UHFFFAOYSA-N
XLogP3.36
TPSA127.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate with MolForge

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Related Compounds

4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
CID 166175801
4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
CID 142479088
4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
CID 142478963
4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid
CID 142478971
4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 146509642
4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 142478997
5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid
CID 146509162
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23016966
3-[(2-amino-3-methylpentanoyl)amino]-N,4-dimethylbenzamide
CID 43711952
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
4-(2-methoxypropanoylamino)-N,3-dimethylbenzamide
CID 47307868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate (CID 142479000) is ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate is CCOC(=O)CCCc1ccc(CNN)cc1NC(=O)C(C)n1cc(C)c2ccc(C(=O)NC)cc21.
What is the InChIKey of ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate?
The InChIKey is ZQZQVKJSRWSXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-5-36-25(33)8-6-7-20-10-9-19(15-30-28)13-23(20)31-26(34)18(3)32-16-17(2)22-12-11-21(14-24(22)32)27(35)29-4/h9-14,16,18,30H,5-8,15,28H2,1-4H3,(H,29,35)(H,31,34).
What are the key properties of ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate?
ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate has a molecular weight of 493.61 g/mol, XLogP of 3.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(hydrazinylmethyl)-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoate is sourced from PubChem (CID 142479000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).