(6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

C25H25ClN4 — CID 3074808

IUPAC(6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@@H](Cn2ccnc2-c2ccccc2)CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIInChI=1S/C25H25ClN4/c1-29-14-16(15-30-11-10-27-25(30)17-6-3-2-4-7-17)12-19-18-8-5-9-21-23(18)20(13-22(19)29)24(26)28-21/h2-11,16,19,22,28H,12-15H2,1H3/t16-,19?,22+/m0/s1
InChIKeyWQGWRRYTVDDBSK-STBDEFDDSA-N
MW416.96 g/mol
LogP5.34
Rot. Bonds3

About (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

(6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 3074808) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID3074808
Molecular FormulaC25H25ClN4
Molecular Weight416.96 g/mol
Exact Mass416.18
IUPAC Name(6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@@H](Cn2ccnc2-c2ccccc2)CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIInChI=1S/C25H25ClN4/c1-29-14-16(15-30-11-10-27-25(30)17-6-3-2-4-7-17)12-19-18-8-5-9-21-23(18)20(13-22(19)29)24(26)28-21/h2-11,16,19,22,28H,12-15H2,1H3/t16-,19?,22+/m0/s1
InChIKeyWQGWRRYTVDDBSK-STBDEFDDSA-N
XLogP5.34
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (CID 3074808) is (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is CN1C[C@@H](Cn2ccnc2-c2ccccc2)CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]21.
What is the InChIKey of (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is WQGWRRYTVDDBSK-STBDEFDDSA-N. The full InChI is InChI=1S/C25H25ClN4/c1-29-14-16(15-30-11-10-27-25(30)17-6-3-2-4-7-17)12-19-18-8-5-9-21-23(18)20(13-22(19)29)24(26)28-21/h2-11,16,19,22,28H,12-15H2,1H3/t16-,19?,22+/m0/s1.
What are the key properties of (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
(6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 416.96 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-5-chloro-7-methyl-9-[(2-phenylimidazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 3074808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).