methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate

C22H25NO2 — CID 70294841

IUPACmethyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate
SMILESCOC(=O)C(C)c1cn(Cc2ccc(C(C)C)cc2)c2ccccc12
InChIInChI=1S/C22H25NO2/c1-15(2)18-11-9-17(10-12-18)13-23-14-20(16(3)22(24)25-4)19-7-5-6-8-21(19)23/h5-12,14-16H,13H2,1-4H3
InChIKeyRAVNZVRYHODHEO-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.09
Rot. Bonds5

About methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate

methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate (PubChem CID 70294841) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate
PubChem CID70294841
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate
SMILESCOC(=O)C(C)c1cn(Cc2ccc(C(C)C)cc2)c2ccccc12
InChIInChI=1S/C22H25NO2/c1-15(2)18-11-9-17(10-12-18)13-23-14-20(16(3)22(24)25-4)19-7-5-6-8-21(19)23/h5-12,14-16H,13H2,1-4H3
InChIKeyRAVNZVRYHODHEO-UHFFFAOYSA-N
XLogP5.09
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 98250713
N-benzyl-3-(1-benzylindol-3-yl)-3-(2-methoxyphenyl)propanamide
CID 83285550
N-benzyl-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenylbutanamide
CID 83285109
3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide
CID 42777985
3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 83284079
3-(1-benzylindol-3-yl)-4-phenyl-N-propan-2-ylbutanamide
CID 42777986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate?
The IUPAC name of methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate (CID 70294841) is methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate.
What is the SMILES notation for methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate?
The canonical SMILES for methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate is COC(=O)C(C)c1cn(Cc2ccc(C(C)C)cc2)c2ccccc12.
What is the InChIKey of methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate?
The InChIKey is RAVNZVRYHODHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-15(2)18-11-9-17(10-12-18)13-23-14-20(16(3)22(24)25-4)19-7-5-6-8-21(19)23/h5-12,14-16H,13H2,1-4H3.
What are the key properties of methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate?
methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate has a molecular weight of 335.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate is sourced from PubChem (CID 70294841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).