5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one

C19H16ClN3O — CID 46867387

IUPAC5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
SMILESO=C1Nc2ccc(Cl)cc2C12NCCCc1c2[nH]c2ccccc12
InChIInChI=1S/C19H16ClN3O/c20-11-7-8-16-14(10-11)19(18(24)23-16)17-13(5-3-9-21-19)12-4-1-2-6-15(12)22-17/h1-2,4,6-8,10,21-22H,3,5,9H2,(H,23,24)
InChIKeyXLPGZBXLXQTUGC-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.55
Rot. Bonds

About 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one

5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one (PubChem CID 46867387) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one.

Molecular Properties

Compound Name5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
PubChem CID46867387
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
SMILESO=C1Nc2ccc(Cl)cc2C12NCCCc1c2[nH]c2ccccc12
InChIInChI=1S/C19H16ClN3O/c20-11-7-8-16-14(10-11)19(18(24)23-16)17-13(5-3-9-21-19)12-4-1-2-6-15(12)22-17/h1-2,4,6-8,10,21-22H,3,5,9H2,(H,23,24)
InChIKeyXLPGZBXLXQTUGC-UHFFFAOYSA-N
XLogP3.55
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one?
The IUPAC name of 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one (CID 46867387) is 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one.
What is the SMILES notation for 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one?
The canonical SMILES for 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one is O=C1Nc2ccc(Cl)cc2C12NCCCc1c2[nH]c2ccccc12.
What is the InChIKey of 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one?
The InChIKey is XLPGZBXLXQTUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c20-11-7-8-16-14(10-11)19(18(24)23-16)17-13(5-3-9-21-19)12-4-1-2-6-15(12)22-17/h1-2,4,6-8,10,21-22H,3,5,9H2,(H,23,24).
What are the key properties of 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one?
5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one has a molecular weight of 337.81 g/mol, XLogP of 3.55, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorospiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one is sourced from PubChem (CID 46867387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).