(2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid

C20H25FN2O2 — CID 98219088

IUPAC(2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2[C@H](C(=O)O)c2c[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C20H25FN2O2/c1-19(2)7-13-8-20(3,10-19)11-23(13)17(18(24)25)15-9-22-16-6-12(21)4-5-14(15)16/h4-6,9,13,17,22H,7-8,10-11H2,1-3H3,(H,24,25)/t13-,17+,20+/m1/s1
InChIKeyQGQQDNQFNPPGQK-VOWSPCBNSA-N
MW344.43 g/mol
LogP4.33
Rot. Bonds3

About (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid

(2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid (PubChem CID 98219088) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
PubChem CID98219088
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name(2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2[C@H](C(=O)O)c2c[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C20H25FN2O2/c1-19(2)7-13-8-20(3,10-19)11-23(13)17(18(24)25)15-9-22-16-6-12(21)4-5-14(15)16/h4-6,9,13,17,22H,7-8,10-11H2,1-3H3,(H,24,25)/t13-,17+,20+/m1/s1
InChIKeyQGQQDNQFNPPGQK-VOWSPCBNSA-N
XLogP4.33
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid
CID 42649371
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 51717165
(E)-4-[[3-[(R)-carboxy-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 98835241
4-[[3-[(R)-carboxy-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 98683439
4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45491478
(E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
CID 99997650
3-[6-bromo-3-[(S)-carboxy-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-1-yl]propanoic acid
CID 98228446
2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073431
(2S)-2-(6-fluoro-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126778
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The IUPAC name of (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid (CID 98219088) is (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid.
What is the SMILES notation for (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The canonical SMILES for (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid is CC1(C)C[C@@H]2C[C@](C)(CN2[C@H](C(=O)O)c2c[nH]c3cc(F)ccc23)C1.
What is the InChIKey of (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The InChIKey is QGQQDNQFNPPGQK-VOWSPCBNSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-19(2)7-13-8-20(3,10-19)11-23(13)17(18(24)25)15-9-22-16-6-12(21)4-5-14(15)16/h4-6,9,13,17,22H,7-8,10-11H2,1-3H3,(H,24,25)/t13-,17+,20+/m1/s1.
What are the key properties of (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid?
(2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid has a molecular weight of 344.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-fluoro-1H-indol-3-yl)-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid is sourced from PubChem (CID 98219088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).