tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate

C25H30N2O4 — CID 18926564

IUPACtert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate
SMILESCOC(=O)CCn1cc(Cc2cccnc2)c2cc(CCC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)10-8-18-7-9-22-21(15-18)20(14-19-6-5-12-26-16-19)17-27(22)13-11-23(28)30-4/h5-7,9,12,15-17H,8,10-11,13-14H2,1-4H3
InChIKeyOCWVRTDQNXJSAT-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.46
Rot. Bonds8

About tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate

tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate (PubChem CID 18926564) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate
PubChem CID18926564
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate
SMILESCOC(=O)CCn1cc(Cc2cccnc2)c2cc(CCC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)10-8-18-7-9-22-21(15-18)20(14-19-6-5-12-26-16-19)17-27(22)13-11-23(28)30-4/h5-7,9,12,15-17H,8,10-11,13-14H2,1-4H3
InChIKeyOCWVRTDQNXJSAT-UHFFFAOYSA-N
XLogP4.46
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate
CID 18926531
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
CID 18926537
tert-butyl 4-oxo-5-pyridin-3-ylpentanoate
CID 58498103
tert-butyl 3-[5-(2-methoxy-2-oxoethyl)indol-1-yl]propanoate
CID 135262915
methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 172680885
methyl 3-(2-nitroethyl)-1-(3-pyridin-3-ylpropyl)indole-5-carboxylate
CID 139692050
tert-butyl 3-(3-bromoindol-1-yl)propanoate
CID 116662687
(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
CID 166148966
tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
CID 67513901
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate (CID 18926564) is tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate is COC(=O)CCn1cc(Cc2cccnc2)c2cc(CCC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate?
The InChIKey is OCWVRTDQNXJSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)10-8-18-7-9-22-21(15-18)20(14-19-6-5-12-26-16-19)17-27(22)13-11-23(28)30-4/h5-7,9,12,15-17H,8,10-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate?
tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate has a molecular weight of 422.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate is sourced from PubChem (CID 18926564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).