(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C19H18N2O4 — CID 23309280

IUPAC(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2
InChIInChI=1S/C19H18N2O4/c22-17-16-15(18(23)24)14-5-7-19(16,25-14)10-21(17)8-6-11-9-20-13-4-2-1-3-12(11)13/h1-5,7,9,14-16,20H,6,8,10H2,(H,23,24)/t14-,15+,16-,19+/m0/s1
InChIKeySGHPRHVRHUWVMB-CYJAXWMASA-N
MW338.36 g/mol
LogP1.58
Rot. Bonds4

About (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 23309280) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID23309280
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2
InChIInChI=1S/C19H18N2O4/c22-17-16-15(18(23)24)14-5-7-19(16,25-14)10-21(17)8-6-11-9-20-13-4-2-1-3-12(11)13/h1-5,7,9,14-16,20H,6,8,10H2,(H,23,24)/t14-,15+,16-,19+/m0/s1
InChIKeySGHPRHVRHUWVMB-CYJAXWMASA-N
XLogP1.58
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980710
(1S,5R,6R,7R)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92845985
(1S,5R,6R,7S)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139755
(1R,5S,6R,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129382449
(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139677
(1S,5S,6R,7S)-N-(2-chlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885238
(1R,5R,6S,7R)-N-(2-chlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445509
(1S)-N-[(2-chlorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176532537
(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139783
(1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885276
(1S,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 8016781
(1R,5S,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445591

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 23309280) is (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2.
What is the InChIKey of (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is SGHPRHVRHUWVMB-CYJAXWMASA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17-16-15(18(23)24)14-5-7-19(16,25-14)10-21(17)8-6-11-9-20-13-4-2-1-3-12(11)13/h1-5,7,9,14-16,20H,6,8,10H2,(H,23,24)/t14-,15+,16-,19+/m0/s1.
What are the key properties of (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 23309280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).