1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate

C20H18ClN4O3- — CID 18317870

IUPAC1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate
SMILESO=C(c1cnc[nH]1)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1(C(=O)[O-])CCC1
InChIInChI=1S/C20H19ClN4O3/c21-11-2-3-14-13(8-11)12-4-7-25(18(26)15-9-22-10-23-15)17(16(12)24-14)20(19(27)28)5-1-6-20/h2-3,8-10,17,24H,1,4-7H2,(H,22,23)(H,27,28)/p-1
InChIKeyJKHTZZORRZXWQR-UHFFFAOYSA-M
MW397.84 g/mol
LogP2.20
Rot. Bonds3

About 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate

1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate (PubChem CID 18317870) has the molecular formula C20H18ClN4O3- and a molecular weight of 397.84 g/mol. Its IUPAC name is 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate
PubChem CID18317870
Molecular FormulaC20H18ClN4O3-
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate
SMILESO=C(c1cnc[nH]1)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1(C(=O)[O-])CCC1
InChIInChI=1S/C20H19ClN4O3/c21-11-2-3-14-13(8-11)12-4-7-25(18(26)15-9-22-10-23-15)17(16(12)24-14)20(19(27)28)5-1-6-20/h2-3,8-10,17,24H,1,4-7H2,(H,22,23)(H,27,28)/p-1
InChIKeyJKHTZZORRZXWQR-UHFFFAOYSA-M
XLogP2.20
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.20
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 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate?
The IUPAC name of 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate (CID 18317870) is 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate?
The canonical SMILES for 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate is O=C(c1cnc[nH]1)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1(C(=O)[O-])CCC1.
What is the InChIKey of 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate?
The InChIKey is JKHTZZORRZXWQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19ClN4O3/c21-11-2-3-14-13(8-11)12-4-7-25(18(26)15-9-22-10-23-15)17(16(12)24-14)20(19(27)28)5-1-6-20/h2-3,8-10,17,24H,1,4-7H2,(H,22,23)(H,27,28)/p-1.
What are the key properties of 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate?
1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate has a molecular weight of 397.84 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 18317870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).