2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

C19H23N3O4 — CID 135096288

IUPAC2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C19H23N3O4/c23-18(5-14-6-20-17-4-2-1-3-16(14)17)22-8-13-7-21(10-19(24)25)15(9-22)12-26-11-13/h1-4,6,13,15,20H,5,7-12H2,(H,24,25)/t13-,15+/m1/s1
InChIKeyMLOFBIJQXQDWAH-HIFRSBDPSA-N
MW357.41 g/mol
LogP0.95
Rot. Bonds4

About 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (PubChem CID 135096288) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
PubChem CID135096288
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESO=C(O)CN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C19H23N3O4/c23-18(5-14-6-20-17-4-2-1-3-16(14)17)22-8-13-7-21(10-19(24)25)15(9-22)12-26-11-13/h1-4,6,13,15,20H,5,7-12H2,(H,24,25)/t13-,15+/m1/s1
InChIKeyMLOFBIJQXQDWAH-HIFRSBDPSA-N
XLogP0.95
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
CID 71099604
(1R,5S)-8-[2-(1H-indol-3-yl)acetyl]-N,N-diphenyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 153074875
2-(1H-indol-3-yl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanone
CID 95712165
2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135108417
(2R)-1-benzyl-4-[2-(1H-indol-3-yl)acetyl]piperazine-2-carboxamide
CID 124948614
formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 171712199
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 71809253
1-[3-(4-fluorophenyl)morpholin-4-yl]-2-(1H-indol-3-yl)ethanone
CID 110663792

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (CID 135096288) is 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is O=C(O)CN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1c[nH]c3ccccc13)C2.
What is the InChIKey of 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The InChIKey is MLOFBIJQXQDWAH-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-18(5-14-6-20-17-4-2-1-3-16(14)17)22-8-13-7-21(10-19(24)25)15(9-22)12-26-11-13/h1-4,6,13,15,20H,5,7-12H2,(H,24,25)/t13-,15+/m1/s1.
What are the key properties of 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is sourced from PubChem (CID 135096288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).