tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate

C21H22N2O4 — CID 67513901

IUPACtert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)Cc1cccnc1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)23-13-17(16-11-15(26-4)7-8-18(16)23)19(24)10-14-6-5-9-22-12-14/h5-9,11-13H,10H2,1-4H3
InChIKeySZNCWJSIMJLVLV-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate

tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate (PubChem CID 67513901) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
PubChem CID67513901
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nametert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)Cc1cccnc1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)23-13-17(16-11-15(26-4)7-8-18(16)23)19(24)10-14-6-5-9-22-12-14/h5-9,11-13H,10H2,1-4H3
InChIKeySZNCWJSIMJLVLV-UHFFFAOYSA-N
XLogP4.25
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-acetyl-5-methoxy-N-(pyridin-3-ylmethyl)indole-3-carboxamide
CID 113212725
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
CID 14551693
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 6-methoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
CID 10478363
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
CID 166106956
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
1-(1-methylindol-3-yl)-2-pyridin-3-ylethanone
CID 86729069
tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 142704845
tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
CID 101073586
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789
1-(3-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate (CID 67513901) is tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate is COc1ccc2c(c1)c(C(=O)Cc1cccnc1)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate?
The InChIKey is SZNCWJSIMJLVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)23-13-17(16-11-15(26-4)7-8-18(16)23)19(24)10-14-6-5-9-22-12-14/h5-9,11-13H,10H2,1-4H3.
What are the key properties of tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate?
tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate is sourced from PubChem (CID 67513901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).