8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

C35H42N6O6 — CID 159413857

IUPAC8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESC=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCOCC1)CC2.O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCOCC1)CC3
InChIInChI=1S/C19H23N3O3.C16H19N3O3/c1-2-8-21-18-4-3-15(22(23)24)12-16(18)17-13-20(9-5-19(17)21)14-6-10-25-11-7-14;20-19(21)12-1-2-15-13(9-12)14-10-18(6-3-16(14)17-15)11-4-7-22-8-5-11/h2-4,12,14H,1,5-11,13H2;1-2,9,11,17H,3-8,10H2
InChIKeyLOXLNSSJROEVFI-UHFFFAOYSA-N
MW642.76 g/mol
LogP5.89
Rot. Bonds6

About 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 159413857) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID159413857
Molecular FormulaC35H42N6O6
Molecular Weight642.76 g/mol
Exact Mass642.32
IUPAC Name8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESC=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCOCC1)CC2.O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCOCC1)CC3
InChIInChI=1S/C19H23N3O3.C16H19N3O3/c1-2-8-21-18-4-3-15(22(23)24)12-16(18)17-13-20(9-5-19(17)21)14-6-10-25-11-7-14;20-19(21)12-1-2-15-13(9-12)14-10-18(6-3-16(14)17-15)11-4-7-22-8-5-11/h2-4,12,14H,1,5-11,13H2;1-2,9,11,17H,3-8,10H2
InChIKeyLOXLNSSJROEVFI-UHFFFAOYSA-N
XLogP5.89
TPSA131.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(5-nitro-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
CID 127031857
(2R)-9-(3-nitrophenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene
CID 365689
9-(3-Nitrophenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene
CID 494832
5-nitro-2-(4-morpholinylmethyl)-3-phenyl-1H-indole
CID 899992
8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 59315949
8-Nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 59315989
ethyl 4-(5-nitro-3-pyridin-3-ylindol-1-yl)butanoate;5-nitro-3-pyridin-3-yl-1H-indole
CID 88429183
2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride
CID 158425779
1,2-dimethyl-5-nitroindole;2-methyl-5-nitro-1H-indole
CID 158526153
2-cyclopentyl-8-nitro-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-cyclopentyl-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine
CID 158666393
2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-amine;N-[2-(oxan-4-yl)-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]cyclohexanecarboxamide
CID 158985591
1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole
CID 159384360

Frequently Asked Questions

What is the IUPAC name of 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 159413857) is 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is C=CCn1c2c(c3cc([N+](=O)[O-])ccc31)CN(C1CCOCC1)CC2.O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCOCC1)CC3.
What is the InChIKey of 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is LOXLNSSJROEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C16H19N3O3/c1-2-8-21-18-4-3-15(22(23)24)12-16(18)17-13-20(9-5-19(17)21)14-6-10-25-11-7-14;20-19(21)12-1-2-15-13(9-12)14-10-18(6-3-16(14)17-15)11-4-7-22-8-5-11/h2-4,12,14H,1,5-11,13H2;1-2,9,11,17H,3-8,10H2.
What are the key properties of 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 642.76 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 159413857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).