3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole

C29H35F2N3O3 — CID 176939960

IUPAC3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1)CC(F)(F)C2.O=C(O)c1cccc(N2CCC2)c1
InChIInChI=1S/C19H24F2N2O.C10H11NO2/c1-13-9-16(24-2)15(14-3-6-22-17(13)14)10-23-7-4-18(5-8-23)11-19(20,21)12-18;12-10(13)8-3-1-4-9(7-8)11-5-2-6-11/h3,6,9,22H,4-5,7-8,10-12H2,1-2H3;1,3-4,7H,2,5-6H2,(H,12,13)
InChIKeyPCZYIYRNXKCNKA-UHFFFAOYSA-N
MW511.61 g/mol
LogP6.09
Rot. Bonds5

About 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole

3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole (PubChem CID 176939960) has the molecular formula C29H35F2N3O3 and a molecular weight of 511.61 g/mol. Its IUPAC name is 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole.

Molecular Properties

Compound Name3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole
PubChem CID176939960
Molecular FormulaC29H35F2N3O3
Molecular Weight511.61 g/mol
Exact Mass511.26
IUPAC Name3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1)CC(F)(F)C2.O=C(O)c1cccc(N2CCC2)c1
InChIInChI=1S/C19H24F2N2O.C10H11NO2/c1-13-9-16(24-2)15(14-3-6-22-17(13)14)10-23-7-4-18(5-8-23)11-19(20,21)12-18;12-10(13)8-3-1-4-9(7-8)11-5-2-6-11/h3,6,9,22H,4-5,7-8,10-12H2,1-2H3;1,3-4,7H,2,5-6H2,(H,12,13)
InChIKeyPCZYIYRNXKCNKA-UHFFFAOYSA-N
XLogP6.09
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole?
The IUPAC name of 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole (CID 176939960) is 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole.
What is the SMILES notation for 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole?
The canonical SMILES for 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole is COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1)CC(F)(F)C2.O=C(O)c1cccc(N2CCC2)c1.
What is the InChIKey of 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole?
The InChIKey is PCZYIYRNXKCNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O.C10H11NO2/c1-13-9-16(24-2)15(14-3-6-22-17(13)14)10-23-7-4-18(5-8-23)11-19(20,21)12-18;12-10(13)8-3-1-4-9(7-8)11-5-2-6-11/h3,6,9,22H,4-5,7-8,10-12H2,1-2H3;1,3-4,7H,2,5-6H2,(H,12,13).
What are the key properties of 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole?
3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole has a molecular weight of 511.61 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole is sourced from PubChem (CID 176939960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).