(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole

C22H31N3O2 — CID 119073324

IUPAC(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3c(C)nn(-c4ccccc4)c3C)[C@H]2C1
InChIInChI=1S/C22H31N3O2/c1-16-20(17(2)25(23-16)18-8-6-5-7-9-18)15-24-13-12-22(27-4)11-10-19(26-3)14-21(22)24/h5-9,19,21H,10-15H2,1-4H3/t19-,21+,22-/m1/s1
InChIKeyDNMBOWNLFLEZLM-BAGYTPMASA-N
MW369.51 g/mol
LogP3.65
Rot. Bonds5

About (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119073324) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119073324
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3c(C)nn(-c4ccccc4)c3C)[C@H]2C1
InChIInChI=1S/C22H31N3O2/c1-16-20(17(2)25(23-16)18-8-6-5-7-9-18)15-24-13-12-22(27-4)11-10-19(26-3)14-21(22)24/h5-9,19,21H,10-15H2,1-4H3/t19-,21+,22-/m1/s1
InChIKeyDNMBOWNLFLEZLM-BAGYTPMASA-N
XLogP3.65
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole with MolForge

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Related Compounds

5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 118773332
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119059593
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
2-[[(3aR,6R,7aS)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 119070278
5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069872
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119065770
(3aR,6S,7aS)-3a,6-dimethoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118772693
(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066772
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073155
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(1,4,5-trimethylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118773785
N-[[5-[(3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
CID 156609414
(2S,4S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 128975644

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119073324) is (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole is CO[C@@H]1CC[C@@]2(OC)CCN(Cc3c(C)nn(-c4ccccc4)c3C)[C@H]2C1.
What is the InChIKey of (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is DNMBOWNLFLEZLM-BAGYTPMASA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16-20(17(2)25(23-16)18-8-6-5-7-9-18)15-24-13-12-22(27-4)11-10-19(26-3)14-21(22)24/h5-9,19,21H,10-15H2,1-4H3/t19-,21+,22-/m1/s1.
What are the key properties of (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 369.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119073324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).