(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one

C19H16Cl2FN3O — CID 164680073

IUPAC(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one
SMILESC[C@H]1CC2c3cc(F)c(Cl)cc3NC2[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C19H16Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,11,17,23,25H,4H2,1H3,(H,24,26)/t8-,11?,17?,19+/m0/s1
InChIKeySLTVVWDRFZWFSG-TWIPWFPUSA-N
MW392.26 g/mol
LogP4.24
Rot. Bonds

About (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one

(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one (PubChem CID 164680073) has the molecular formula C19H16Cl2FN3O and a molecular weight of 392.26 g/mol. Its IUPAC name is (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one.

Molecular Properties

Compound Name(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one
PubChem CID164680073
Molecular FormulaC19H16Cl2FN3O
Molecular Weight392.26 g/mol
Exact Mass391.07
IUPAC Name(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one
SMILESC[C@H]1CC2c3cc(F)c(Cl)cc3NC2[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C19H16Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,11,17,23,25H,4H2,1H3,(H,24,26)/t8-,11?,17?,19+/m0/s1
InChIKeySLTVVWDRFZWFSG-TWIPWFPUSA-N
XLogP4.24
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one?
The IUPAC name of (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one (CID 164680073) is (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one.
What is the SMILES notation for (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one?
The canonical SMILES for (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one is C[C@H]1CC2c3cc(F)c(Cl)cc3NC2[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one?
The InChIKey is SLTVVWDRFZWFSG-TWIPWFPUSA-N. The full InChI is InChI=1S/C19H16Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,11,17,23,25H,4H2,1H3,(H,24,26)/t8-,11?,17?,19+/m0/s1.
What are the key properties of (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one?
(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one has a molecular weight of 392.26 g/mol, XLogP of 4.24, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole]-2-one is sourced from PubChem (CID 164680073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).