[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C27H30ClN3O2 — CID 59657538

IUPAC[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(c1cn(C[C@H]2CCCNC2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C27H30ClN3O2/c28-21-7-8-22-23(17-31(25(22)14-21)16-19-4-3-11-29-15-19)26(32)30-12-9-27(10-13-30)24-6-2-1-5-20(24)18-33-27/h1-2,5-8,14,17,19,29H,3-4,9-13,15-16,18H2/t19-/m0/s1
InChIKeyRMQDMJNQPIFFON-IBGZPJMESA-N
MW464.01 g/mol
LogP4.96
Rot. Bonds3

About [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 59657538) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID59657538
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(c1cn(C[C@H]2CCCNC2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C27H30ClN3O2/c28-21-7-8-22-23(17-31(25(22)14-21)16-19-4-3-11-29-15-19)26(32)30-12-9-27(10-13-30)24-6-2-1-5-20(24)18-33-27/h1-2,5-8,14,17,19,29H,3-4,9-13,15-16,18H2/t19-/m0/s1
InChIKeyRMQDMJNQPIFFON-IBGZPJMESA-N
XLogP4.96
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 59657538) is [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is O=C(c1cn(C[C@H]2CCCNC2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is RMQDMJNQPIFFON-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30ClN3O2/c28-21-7-8-22-23(17-31(25(22)14-21)16-19-4-3-11-29-15-19)26(32)30-12-9-27(10-13-30)24-6-2-1-5-20(24)18-33-27/h1-2,5-8,14,17,19,29H,3-4,9-13,15-16,18H2/t19-/m0/s1.
What are the key properties of [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
[6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 464.01 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-[[(3S)-piperidin-3-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 59657538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).