methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C25H26N4O5 — CID 32757017

IUPACmethyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)CC3
InChIInChI=1S/C25H26N4O5/c1-34-25(31)17-6-7-20-18(14-17)19-15-28(13-10-21(19)26-20)24(30)16-8-11-27(12-9-16)22-4-2-3-5-23(22)29(32)33/h2-7,14,16,26H,8-13,15H2,1H3
InChIKeyGYXPWSZWARUAEC-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 32757017) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID32757017
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Namemethyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)CC3
InChIInChI=1S/C25H26N4O5/c1-34-25(31)17-6-7-20-18(14-17)19-15-28(13-10-21(19)26-20)24(30)16-8-11-27(12-9-16)22-4-2-3-5-23(22)29(32)33/h2-7,14,16,26H,8-13,15H2,1H3
InChIKeyGYXPWSZWARUAEC-UHFFFAOYSA-N
XLogP3.66
TPSA108.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
methyl 4-methyl-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]benzoate
CID 9160892
cyclopropyl-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089389
methyl 2-[2-(furan-2-yl)cyclopropanecarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 71884173
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-[2-(4-methylcyclohexylidene)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86953018
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 30858144
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 32757017) is methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)CC3.
What is the InChIKey of methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is GYXPWSZWARUAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-34-25(31)17-6-7-20-18(14-17)19-15-28(13-10-21(19)26-20)24(30)16-8-11-27(12-9-16)22-4-2-3-5-23(22)29(32)33/h2-7,14,16,26H,8-13,15H2,1H3.
What are the key properties of methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-nitrophenyl)piperidine-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 32757017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).