2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid

C18H21BrN2O2 — CID 167872537

IUPAC2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid
SMILESO=C(O)CC1CC2(CCC2)CN1Cc1cc2c(Br)cccc2[nH]1
InChIInChI=1S/C18H21BrN2O2/c19-15-3-1-4-16-14(15)7-12(20-16)10-21-11-18(5-2-6-18)9-13(21)8-17(22)23/h1,3-4,7,13,20H,2,5-6,8-11H2,(H,22,23)
InChIKeyNPZBJAFFZBMPQD-UHFFFAOYSA-N
MW377.28 g/mol
LogP4.15
Rot. Bonds4

About 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid

2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid (PubChem CID 167872537) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid
PubChem CID167872537
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid
SMILESO=C(O)CC1CC2(CCC2)CN1Cc1cc2c(Br)cccc2[nH]1
InChIInChI=1S/C18H21BrN2O2/c19-15-3-1-4-16-14(15)7-12(20-16)10-21-11-18(5-2-6-18)9-13(21)8-17(22)23/h1,3-4,7,13,20H,2,5-6,8-11H2,(H,22,23)
InChIKeyNPZBJAFFZBMPQD-UHFFFAOYSA-N
XLogP4.15
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid?
The IUPAC name of 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid (CID 167872537) is 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid is O=C(O)CC1CC2(CCC2)CN1Cc1cc2c(Br)cccc2[nH]1.
What is the InChIKey of 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid?
The InChIKey is NPZBJAFFZBMPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c19-15-3-1-4-16-14(15)7-12(20-16)10-21-11-18(5-2-6-18)9-13(21)8-17(22)23/h1,3-4,7,13,20H,2,5-6,8-11H2,(H,22,23).
What are the key properties of 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid?
2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid has a molecular weight of 377.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid is sourced from PubChem (CID 167872537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).