3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole

C42H57N9O5 — CID 159304325

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole
SMILESCN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(=O)CC1.CN1CCC(c2c[nH]c3ccc(N)cc23)CC1.O=[N+]([O-])c1ccc2[nH]ccc2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C14H15N3O2.C14H19N3.C8H6N2O2.C6H11NO.3H2/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-7-4-2-6(8)3-5-7;;;/h2-4,8-9,15H,5-7H2,1H3;2-3,8-10,16H,4-7,15H2,1H3;1-5,9H;2-5H2,1H3;3*1H
InChIKeyLBSNCBVBWURFIK-UHFFFAOYSA-N
MW767.98 g/mol
LogP8.45
Rot. Bonds4

About 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole (PubChem CID 159304325) has the molecular formula C42H57N9O5 and a molecular weight of 767.98 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole
PubChem CID159304325
Molecular FormulaC42H57N9O5
Molecular Weight767.98 g/mol
Exact Mass767.45
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole
SMILESCN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(=O)CC1.CN1CCC(c2c[nH]c3ccc(N)cc23)CC1.O=[N+]([O-])c1ccc2[nH]ccc2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C14H15N3O2.C14H19N3.C8H6N2O2.C6H11NO.3H2/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-7-4-2-6(8)3-5-7;;;/h2-4,8-9,15H,5-7H2,1H3;2-3,8-10,16H,4-7,15H2,1H3;1-5,9H;2-5H2,1H3;3*1H
InChIKeyLBSNCBVBWURFIK-UHFFFAOYSA-N
XLogP8.45
TPSA186.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.98
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole (CID 159304325) is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole is CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.CN1CCC(=O)CC1.CN1CCC(c2c[nH]c3ccc(N)cc23)CC1.O=[N+]([O-])c1ccc2[nH]ccc2c1.[H][H].[H][H].[H][H].
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole?
The InChIKey is LBSNCBVBWURFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C14H19N3.C8H6N2O2.C6H11NO.3H2/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17(18)19)8-12(13)14;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14;11-10(12)7-1-2-8-6(5-7)3-4-9-8;1-7-4-2-6(8)3-5-7;;;/h2-4,8-9,15H,5-7H2,1H3;2-3,8-10,16H,4-7,15H2,1H3;1-5,9H;2-5H2,1H3;3*1H.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole?
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole has a molecular weight of 767.98 g/mol, XLogP of 8.45, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole is sourced from PubChem (CID 159304325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).