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

C17H29N3O2 — CID 119069058

IUPAC(3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCCCn1ccnc1CN1CC[C@]2(OC)CC[C@@H](OC)C[C@H]12
InChIInChI=1S/C17H29N3O2/c1-4-9-19-11-8-18-16(19)13-20-10-7-17(22-3)6-5-14(21-2)12-15(17)20/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t14-,15+,17-/m1/s1
InChIKeyYVCCQTWPFLVBNK-HLLBOEOZSA-N
MW307.44 g/mol
LogP2.45
Rot. Bonds6

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

(3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119069058) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119069058
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name(3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCCCn1ccnc1CN1CC[C@]2(OC)CC[C@@H](OC)C[C@H]12
InChIInChI=1S/C17H29N3O2/c1-4-9-19-11-8-18-16(19)13-20-10-7-17(22-3)6-5-14(21-2)12-15(17)20/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t14-,15+,17-/m1/s1
InChIKeyYVCCQTWPFLVBNK-HLLBOEOZSA-N
XLogP2.45
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119071036
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119065770
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119061631
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119070185
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
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118776007
5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069872
(1R,5S)-8-methoxy-3-[(1-propylimidazol-2-yl)methyl]-3-azabicyclo[3.2.1]octane
CID 77098146
(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
5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 119060248
3-[2-[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]ethyl]-1H-imidazol-2-one
CID 118780233

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119069058) is (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is CCCn1ccnc1CN1CC[C@]2(OC)CC[C@@H](OC)C[C@H]12.
What is the InChIKey of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is YVCCQTWPFLVBNK-HLLBOEOZSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-4-9-19-11-8-18-16(19)13-20-10-7-17(22-3)6-5-14(21-2)12-15(17)20/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3/t14-,15+,17-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 307.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119069058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).