ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate

C27H37N3O3 — CID 59433776

IUPACethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(C4=CCCC4)cc23)CC1
InChIInChI=1S/C27H37N3O3/c1-3-33-26(32)29-14-10-23(11-15-29)28-16-12-27(13-17-28)19-30(20(2)31)25-9-8-22(18-24(25)27)21-6-4-5-7-21/h6,8-9,18,23H,3-5,7,10-17,19H2,1-2H3
InChIKeyMQEMALWDFYERKS-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.57
Rot. Bonds3

About ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate

ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 59433776) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
PubChem CID59433776
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Nameethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(C4=CCCC4)cc23)CC1
InChIInChI=1S/C27H37N3O3/c1-3-33-26(32)29-14-10-23(11-15-29)28-16-12-27(13-17-28)19-30(20(2)31)25-9-8-22(18-24(25)27)21-6-4-5-7-21/h6,8-9,18,23H,3-5,7,10-17,19H2,1-2H3
InChIKeyMQEMALWDFYERKS-UHFFFAOYSA-N
XLogP4.57
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 59433776) is ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(C4=CCCC4)cc23)CC1.
What is the InChIKey of ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The InChIKey is MQEMALWDFYERKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-3-33-26(32)29-14-10-23(11-15-29)28-16-12-27(13-17-28)19-30(20(2)31)25-9-8-22(18-24(25)27)21-6-4-5-7-21/h6,8-9,18,23H,3-5,7,10-17,19H2,1-2H3.
What are the key properties of ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-acetyl-5-(cyclopenten-1-yl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59433776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).