(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid

C23H31ClN2O5 — CID 70042103

IUPAC(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid
SMILESCCCN1C[C@H](COC)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21.O=C(O)CCC(=O)O
InChIInChI=1S/C19H25ClN2O.C4H6O4/c1-3-7-22-10-12(11-23-2)8-14-13-5-4-6-16-18(13)15(9-17(14)22)19(20)21-16;5-3(6)1-2-4(7)8/h4-6,12,14,17,21H,3,7-11H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t12-,14-,17-;/m1./s1
InChIKeyWBCALLMOSSNHDV-YCLOEFEOSA-N
MW450.96 g/mol
LogP4.14
Rot. Bonds7

About (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid

(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid (PubChem CID 70042103) has the molecular formula C23H31ClN2O5 and a molecular weight of 450.96 g/mol. Its IUPAC name is (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid.

Molecular Properties

Compound Name(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid
PubChem CID70042103
Molecular FormulaC23H31ClN2O5
Molecular Weight450.96 g/mol
Exact Mass450.19
IUPAC Name(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid
SMILESCCCN1C[C@H](COC)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21.O=C(O)CCC(=O)O
InChIInChI=1S/C19H25ClN2O.C4H6O4/c1-3-7-22-10-12(11-23-2)8-14-13-5-4-6-16-18(13)15(9-17(14)22)19(20)21-16;5-3(6)1-2-4(7)8/h4-6,12,14,17,21H,3,7-11H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t12-,14-,17-;/m1./s1
InChIKeyWBCALLMOSSNHDV-YCLOEFEOSA-N
XLogP4.14
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid with MolForge

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Related Compounds

(6aR,9R)-9-(methoxymethyl)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 18652439
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methyl carbonate
CID 70628113
[(6aR,9R,10aR)-5-prop-1-en-2-yl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
CID 67885554
methyl (6aR,9S)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 57142187
(6aR,9R,10aR)-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
CID 88782793
[(6aS,10aS)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl methanesulfonate
CID 88812486
methyl (6aR,9R,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 67885467
[(6aR,9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-5-yl]methanol
CID 67885650
(2R,7R)-4-(methoxymethyl)-6-propyl-6,10,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),11,13-tetraene
CID 57047379
(6aR)-9-(bromomethyl)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 54476679
2-[(6aR,9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
CID 22812435
N-[(6aR,9R,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 15096714

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid?
The IUPAC name of (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid (CID 70042103) is (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid.
What is the SMILES notation for (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid?
The canonical SMILES for (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid is CCCN1C[C@H](COC)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21.O=C(O)CCC(=O)O.
What is the InChIKey of (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid?
The InChIKey is WBCALLMOSSNHDV-YCLOEFEOSA-N. The full InChI is InChI=1S/C19H25ClN2O.C4H6O4/c1-3-7-22-10-12(11-23-2)8-14-13-5-4-6-16-18(13)15(9-17(14)22)19(20)21-16;5-3(6)1-2-4(7)8/h4-6,12,14,17,21H,3,7-11H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t12-,14-,17-;/m1./s1.
What are the key properties of (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid?
(6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid has a molecular weight of 450.96 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-5-chloro-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;butanedioic acid is sourced from PubChem (CID 70042103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).