methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate

C21H25ClN4O4 — CID 42535556

IUPACmethyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-30-20(28)13-4-7-25(8-5-13)19(27)11-23-21(29)26-9-6-15-16-10-14(22)2-3-17(16)24-18(15)12-26/h2-3,10,13,24H,4-9,11-12H2,1H3,(H,23,29)
InChIKeyTVDNHELKHSMYKE-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.30
Rot. Bonds3

About methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate (PubChem CID 42535556) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
PubChem CID42535556
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Namemethyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-30-20(28)13-4-7-25(8-5-13)19(27)11-23-21(29)26-9-6-15-16-10-14(22)2-3-17(16)24-18(15)12-26/h2-3,10,13,24H,4-9,11-12H2,1H3,(H,23,29)
InChIKeyTVDNHELKHSMYKE-UHFFFAOYSA-N
XLogP2.30
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate (CID 42535556) is methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CNC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)CC1.
What is the InChIKey of methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate?
The InChIKey is TVDNHELKHSMYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-30-20(28)13-4-7-25(8-5-13)19(27)11-23-21(29)26-9-6-15-16-10-14(22)2-3-17(16)24-18(15)12-26/h2-3,10,13,24H,4-9,11-12H2,1H3,(H,23,29).
What are the key properties of methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 42535556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).