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

C23H29BrN2O4 — CID 98228446

IUPAC3-[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
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2[C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)C1
InChIInChI=1S/C23H29BrN2O4/c1-22(2)9-15-10-23(3,12-22)13-26(15)20(21(29)30)17-11-25(7-6-19(27)28)18-8-14(24)4-5-16(17)18/h4-5,8,11,15,20H,6-7,9-10,12-13H2,1-3H3,(H,27,28)(H,29,30)/t15-,20+,23+/m1/s1
InChIKeyPULQQBRBNIFQQV-XLHILCRZSA-N
MW477.40 g/mol
LogP4.90
Rot. Bonds6

About 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

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 (PubChem CID 98228446) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID98228446
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name3-[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
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2[C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)C1
InChIInChI=1S/C23H29BrN2O4/c1-22(2)9-15-10-23(3,12-22)13-26(15)20(21(29)30)17-11-25(7-6-19(27)28)18-8-14(24)4-5-16(17)18/h4-5,8,11,15,20H,6-7,9-10,12-13H2,1-3H3,(H,27,28)(H,29,30)/t15-,20+,23+/m1/s1
InChIKeyPULQQBRBNIFQQV-XLHILCRZSA-N
XLogP4.90
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid
CID 45494656
(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
2-(6-chloro-1H-indol-3-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetic acid
CID 42649371
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
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid
CID 51717431
3-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)indol-1-yl]propanoic acid
CID 16723135
3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
CID 50932554
(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
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[C@@H]2C[C@](C)(CN2[C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)C1.
What is the InChIKey of 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?
The InChIKey is PULQQBRBNIFQQV-XLHILCRZSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-22(2)9-15-10-23(3,12-22)13-26(15)20(21(29)30)17-11-25(7-6-19(27)28)18-8-14(24)4-5-16(17)18/h4-5,8,11,15,20H,6-7,9-10,12-13H2,1-3H3,(H,27,28)(H,29,30)/t15-,20+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.40 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98228446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).