[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone

C18H19N3O4 — CID 94664708

IUPAC[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
SMILESCOc1ccc2[nH]cc(C3=CCN(C(=O)[C@@H]4C[C@H]4[N+](=O)[O-])CC3)c2c1
InChIInChI=1S/C18H19N3O4/c1-25-12-2-3-16-13(8-12)15(10-19-16)11-4-6-20(7-5-11)18(22)14-9-17(14)21(23)24/h2-4,8,10,14,17,19H,5-7,9H2,1H3/t14-,17-/m1/s1
InChIKeyRAJZXDWZZNAHIN-RHSMWYFYSA-N
MW341.37 g/mol
LogP2.46
Rot. Bonds4

About [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone

[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone (PubChem CID 94664708) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone.

Molecular Properties

Compound Name[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
PubChem CID94664708
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone
SMILESCOc1ccc2[nH]cc(C3=CCN(C(=O)[C@@H]4C[C@H]4[N+](=O)[O-])CC3)c2c1
InChIInChI=1S/C18H19N3O4/c1-25-12-2-3-16-13(8-12)15(10-19-16)11-4-6-20(7-5-11)18(22)14-9-17(14)21(23)24/h2-4,8,10,14,17,19H,5-7,9H2,1H3/t14-,17-/m1/s1
InChIKeyRAJZXDWZZNAHIN-RHSMWYFYSA-N
XLogP2.46
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39545624
1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 51122464
[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39544558
[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39544557
(E)-3-cyclopropyl-1-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]but-2-en-1-one
CID 94806835
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2-methylphenyl)methanone
CID 39545583
5-methoxy-3-[1-[2-(4-nitropyrazol-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71925265
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 99807657
4-acetyl-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 133456437
5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
CID 44533059
3-[1-(furan-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-methoxy-1H-indole
CID 141312275

Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone?
The IUPAC name of [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone (CID 94664708) is [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone.
What is the SMILES notation for [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone?
The canonical SMILES for [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone is COc1ccc2[nH]cc(C3=CCN(C(=O)[C@@H]4C[C@H]4[N+](=O)[O-])CC3)c2c1.
What is the InChIKey of [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone?
The InChIKey is RAJZXDWZZNAHIN-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-25-12-2-3-16-13(8-12)15(10-19-16)11-4-6-20(7-5-11)18(22)14-9-17(14)21(23)24/h2-4,8,10,14,17,19H,5-7,9H2,1H3/t14-,17-/m1/s1.
What are the key properties of [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone?
[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone has a molecular weight of 341.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-[(1R,2R)-2-nitrocyclopropyl]methanone is sourced from PubChem (CID 94664708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).