tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate

C22H25NO3 — CID 25190806

IUPACtert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCCO)cc2)cc2ccccc21
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-19-9-5-4-8-18(19)15-20(23)17-12-10-16(11-13-17)7-6-14-24/h4-5,8-13,15,24H,6-7,14H2,1-3H3
InChIKeyARPXHHWSHWMMOR-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate

tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate (PubChem CID 25190806) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate
PubChem CID25190806
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CCCO)cc2)cc2ccccc21
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-19-9-5-4-8-18(19)15-20(23)17-12-10-16(11-13-17)7-6-14-24/h4-5,8-13,15,24H,6-7,14H2,1-3H3
InChIKeyARPXHHWSHWMMOR-UHFFFAOYSA-N
XLogP5.02
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate (CID 25190806) is tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CCCO)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate?
The InChIKey is ARPXHHWSHWMMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-19-9-5-4-8-18(19)15-20(23)17-12-10-16(11-13-17)7-6-14-24/h4-5,8-13,15,24H,6-7,14H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate?
tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-hydroxypropyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).