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

C20H18ClN3O — CID 46867385

IUPAC5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
SMILESCC1CCc2c([nH]c3ccccc23)C2(N1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C20H18ClN3O/c1-11-6-8-14-13-4-2-3-5-16(13)22-18(14)20(24-11)15-10-12(21)7-9-17(15)23-19(20)25/h2-5,7,9-11,22,24H,6,8H2,1H3,(H,23,25)
InChIKeyVLGARHNNCOWEGF-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.94
Rot. Bonds

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

5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one (PubChem CID 46867385) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one.

Molecular Properties

Compound Name5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
PubChem CID46867385
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one
SMILESCC1CCc2c([nH]c3ccccc23)C2(N1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C20H18ClN3O/c1-11-6-8-14-13-4-2-3-5-16(13)22-18(14)20(24-11)15-10-12(21)7-9-17(15)23-19(20)25/h2-5,7,9-11,22,24H,6,8H2,1H3,(H,23,25)
InChIKeyVLGARHNNCOWEGF-UHFFFAOYSA-N
XLogP3.94
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one?
The IUPAC name of 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one (CID 46867385) is 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one.
What is the SMILES notation for 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one?
The canonical SMILES for 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one is CC1CCc2c([nH]c3ccccc23)C2(N1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one?
The InChIKey is VLGARHNNCOWEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c1-11-6-8-14-13-4-2-3-5-16(13)22-18(14)20(24-11)15-10-12(21)7-9-17(15)23-19(20)25/h2-5,7,9-11,22,24H,6,8H2,1H3,(H,23,25).
What are the key properties of 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one?
5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one has a molecular weight of 351.84 g/mol, XLogP of 3.94, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3'-methylspiro[1H-indole-3,1'-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indole]-2-one is sourced from PubChem (CID 46867385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).