2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid

C20H25ClN2O2 — CID 42649371

IUPAC2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid
SMILESCC1(C)CC2CC(C)(CN2C(C(=O)O)c2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C20H25ClN2O2/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)
InChIKeyIMYHTICGAHSCKP-UHFFFAOYSA-N
MW360.89 g/mol
LogP4.85
Rot. Bonds3

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

2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid (PubChem CID 42649371) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid
PubChem CID42649371
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid
SMILESCC1(C)CC2CC(C)(CN2C(C(=O)O)c2c[nH]c3cc(Cl)ccc23)C1
InChIInChI=1S/C20H25ClN2O2/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)
InChIKeyIMYHTICGAHSCKP-UHFFFAOYSA-N
XLogP4.85
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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
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-[(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
(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
(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
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
(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 57456450
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 39047320
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid?
The IUPAC name of 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid (CID 42649371) is 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid is CC1(C)CC2CC(C)(CN2C(C(=O)O)c2c[nH]c3cc(Cl)ccc23)C1.
What is the InChIKey of 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid?
The InChIKey is IMYHTICGAHSCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/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).
What are the key properties of 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid?
2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid has a molecular weight of 360.89 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid is sourced from PubChem (CID 42649371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).