3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid

C30H29F2NO3 — CID 175410771

IUPAC3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid
SMILESCC(C)c1c(Cc2cccc(C(=O)O)c2)c2cc(OCc3ccccc3)ccc2n1C1CC(F)(F)C1
InChIInChI=1S/C30H29F2NO3/c1-19(2)28-26(14-21-9-6-10-22(13-21)29(34)35)25-15-24(36-18-20-7-4-3-5-8-20)11-12-27(25)33(28)23-16-30(31,32)17-23/h3-13,15,19,23H,14,16-18H2,1-2H3,(H,34,35)
InChIKeyHSYVPLPAPJRATF-UHFFFAOYSA-N
MW489.56 g/mol
LogP7.60
Rot. Bonds8

About 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid

3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid (PubChem CID 175410771) has the molecular formula C30H29F2NO3 and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid
PubChem CID175410771
Molecular FormulaC30H29F2NO3
Molecular Weight489.56 g/mol
Exact Mass489.21
IUPAC Name3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid
SMILESCC(C)c1c(Cc2cccc(C(=O)O)c2)c2cc(OCc3ccccc3)ccc2n1C1CC(F)(F)C1
InChIInChI=1S/C30H29F2NO3/c1-19(2)28-26(14-21-9-6-10-22(13-21)29(34)35)25-15-24(36-18-20-7-4-3-5-8-20)11-12-27(25)33(28)23-16-30(31,32)17-23/h3-13,15,19,23H,14,16-18H2,1-2H3,(H,34,35)
InChIKeyHSYVPLPAPJRATF-UHFFFAOYSA-N
XLogP7.60
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid (CID 175410771) is 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid is CC(C)c1c(Cc2cccc(C(=O)O)c2)c2cc(OCc3ccccc3)ccc2n1C1CC(F)(F)C1.
What is the InChIKey of 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid?
The InChIKey is HSYVPLPAPJRATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO3/c1-19(2)28-26(14-21-9-6-10-22(13-21)29(34)35)25-15-24(36-18-20-7-4-3-5-8-20)11-12-27(25)33(28)23-16-30(31,32)17-23/h3-13,15,19,23H,14,16-18H2,1-2H3,(H,34,35).
What are the key properties of 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid?
3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid has a molecular weight of 489.56 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,3-difluorocyclobutyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 175410771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).