ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate

C28H43N3O4 — CID 142475590

IUPACethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate
SMILESCC.CC.CCOC(=O)C1NCC2(CCN(C(=O)C3CCC3)CC2)c2c1[nH]c1cc(OC)ccc21
InChIInChI=1S/C24H31N3O4.2C2H6/c1-3-31-23(29)21-20-19(17-8-7-16(30-2)13-18(17)26-20)24(14-25-21)9-11-27(12-10-24)22(28)15-5-4-6-15;2*1-2/h7-8,13,15,21,25-26H,3-6,9-12,14H2,1-2H3;2*1-2H3
InChIKeyGUXHZJBCCMPVSQ-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.10
Rot. Bonds4

About ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate

ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate (PubChem CID 142475590) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate
PubChem CID142475590
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Nameethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate
SMILESCC.CC.CCOC(=O)C1NCC2(CCN(C(=O)C3CCC3)CC2)c2c1[nH]c1cc(OC)ccc21
InChIInChI=1S/C24H31N3O4.2C2H6/c1-3-31-23(29)21-20-19(17-8-7-16(30-2)13-18(17)26-20)24(14-25-21)9-11-27(12-10-24)22(28)15-5-4-6-15;2*1-2/h7-8,13,15,21,25-26H,3-6,9-12,14H2,1-2H3;2*1-2H3
InChIKeyGUXHZJBCCMPVSQ-UHFFFAOYSA-N
XLogP5.10
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate?
The IUPAC name of ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate (CID 142475590) is ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate.
What is the SMILES notation for ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate?
The canonical SMILES for ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate is CC.CC.CCOC(=O)C1NCC2(CCN(C(=O)C3CCC3)CC2)c2c1[nH]c1cc(OC)ccc21.
What is the InChIKey of ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate?
The InChIKey is GUXHZJBCCMPVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.2C2H6/c1-3-31-23(29)21-20-19(17-8-7-16(30-2)13-18(17)26-20)24(14-25-21)9-11-27(12-10-24)22(28)15-5-4-6-15;2*1-2/h7-8,13,15,21,25-26H,3-6,9-12,14H2,1-2H3;2*1-2H3.
What are the key properties of ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate?
ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate has a molecular weight of 485.67 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1'-(cyclobutanecarbonyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 142475590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).