tert-butyl 3-(4-methoxyindol-1-yl)propanoate

C16H21NO3 — CID 116662779

IUPACtert-butyl 3-(4-methoxyindol-1-yl)propanoate
SMILESCOc1cccc2c1ccn2CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(18)9-11-17-10-8-12-13(17)6-5-7-14(12)19-4/h5-8,10H,9,11H2,1-4H3
InChIKeyTYCDMRDULXRVJD-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl 3-(4-methoxyindol-1-yl)propanoate

tert-butyl 3-(4-methoxyindol-1-yl)propanoate (PubChem CID 116662779) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyindol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyindol-1-yl)propanoate
PubChem CID116662779
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 3-(4-methoxyindol-1-yl)propanoate
SMILESCOc1cccc2c1ccn2CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(18)9-11-17-10-8-12-13(17)6-5-7-14(12)19-4/h5-8,10H,9,11H2,1-4H3
InChIKeyTYCDMRDULXRVJD-UHFFFAOYSA-N
XLogP3.38
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-methoxyindol-1-yl)propanoate
CID 83162468
methyl 4-(4-methoxyindol-1-yl)butanoate
CID 83163082
3-(4-methoxyindol-1-yl)-1-phenylpropan-1-one
CID 116691996
4-(4-methoxyindol-1-yl)butanoic acid
CID 83162861
1-(2-tert-butylsulfonylethyl)-4-methoxyindole
CID 106731603
N-tert-butyl-4-(4-methoxyindol-1-yl)butan-1-amine
CID 83162754
1-heptyl-4-methoxyindole
CID 83174164
ethyl 2-(4-methoxyindol-1-yl)acetate
CID 83162389
tert-butyl 3-(3-bromoindol-1-yl)propanoate
CID 116662687
2-(4-methoxyindol-1-yl)-N,N-dimethylethanamine
CID 83173897
N-[2-(4-methoxyindol-1-yl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 71705067
1-[(E)-but-2-enyl]-4-methoxyindole
CID 83173712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyindol-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(4-methoxyindol-1-yl)propanoate (CID 116662779) is tert-butyl 3-(4-methoxyindol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methoxyindol-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(4-methoxyindol-1-yl)propanoate is COc1cccc2c1ccn2CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-methoxyindol-1-yl)propanoate?
The InChIKey is TYCDMRDULXRVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(18)9-11-17-10-8-12-13(17)6-5-7-14(12)19-4/h5-8,10H,9,11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxyindol-1-yl)propanoate?
tert-butyl 3-(4-methoxyindol-1-yl)propanoate has a molecular weight of 275.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyindol-1-yl)propanoate is sourced from PubChem (CID 116662779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).