(1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid

C20H15ClN2O4 — CID 59700556

IUPAC(1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
SMILESO=C(N[C@H]1[C@H](C(=O)O)[C@@H]2O[C@H]1c1ccccc12)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H15ClN2O4/c21-10-5-6-13-9(7-10)8-14(22-13)19(24)23-16-15(20(25)26)17-11-3-1-2-4-12(11)18(16)27-17/h1-8,15-18,22H,(H,23,24)(H,25,26)/t15-,16-,17+,18-/m0/s1
InChIKeyFBVGZJCTXGZIOI-FJIDUMEYSA-N
MW382.80 g/mol
LogP3.45
Rot. Bonds3

About (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid

(1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid (PubChem CID 59700556) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid.

Molecular Properties

Compound Name(1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
PubChem CID59700556
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name(1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid
SMILESO=C(N[C@H]1[C@H](C(=O)O)[C@@H]2O[C@H]1c1ccccc12)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C20H15ClN2O4/c21-10-5-6-13-9(7-10)8-14(22-13)19(24)23-16-15(20(25)26)17-11-3-1-2-4-12(11)18(16)27-17/h1-8,15-18,22H,(H,23,24)(H,25,26)/t15-,16-,17+,18-/m0/s1
InChIKeyFBVGZJCTXGZIOI-FJIDUMEYSA-N
XLogP3.45
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid?
The IUPAC name of (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid (CID 59700556) is (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid.
What is the SMILES notation for (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid?
The canonical SMILES for (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid is O=C(N[C@H]1[C@H](C(=O)O)[C@@H]2O[C@H]1c1ccccc12)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid?
The InChIKey is FBVGZJCTXGZIOI-FJIDUMEYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c21-10-5-6-13-9(7-10)8-14(22-13)19(24)23-16-15(20(25)26)17-11-3-1-2-4-12(11)18(16)27-17/h1-8,15-18,22H,(H,23,24)(H,25,26)/t15-,16-,17+,18-/m0/s1.
What are the key properties of (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid?
(1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid has a molecular weight of 382.80 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10S)-10-[(5-chloro-1H-indole-2-carbonyl)amino]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylic acid is sourced from PubChem (CID 59700556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).