[6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone

C27H30ClN3O2 — CID 91171415

IUPAC[6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone
SMILESCN1CCC(Cn2cc(C(=O)[C@@H]3OC4(CCNCC4)c4ccccc43)c3ccc(Cl)cc32)C1
InChIInChI=1S/C27H30ClN3O2/c1-30-13-8-18(15-30)16-31-17-22(20-7-6-19(28)14-24(20)31)25(32)26-21-4-2-3-5-23(21)27(33-26)9-11-29-12-10-27/h2-7,14,17-18,26,29H,8-13,15-16H2,1H3/t18?,26-/m1/s1
InChIKeySXJDSTRVCVOBEC-WQGFSJIWSA-N
MW464.01 g/mol
LogP4.78
Rot. Bonds4

About [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone

[6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone (PubChem CID 91171415) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound Name[6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone
PubChem CID91171415
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name[6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone
SMILESCN1CCC(Cn2cc(C(=O)[C@@H]3OC4(CCNCC4)c4ccccc43)c3ccc(Cl)cc32)C1
InChIInChI=1S/C27H30ClN3O2/c1-30-13-8-18(15-30)16-31-17-22(20-7-6-19(28)14-24(20)31)25(32)26-21-4-2-3-5-23(21)27(33-26)9-11-29-12-10-27/h2-7,14,17-18,26,29H,8-13,15-16H2,1H3/t18?,26-/m1/s1
InChIKeySXJDSTRVCVOBEC-WQGFSJIWSA-N
XLogP4.78
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone (CID 91171415) is [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone is CN1CCC(Cn2cc(C(=O)[C@@H]3OC4(CCNCC4)c4ccccc43)c3ccc(Cl)cc32)C1.
What is the InChIKey of [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?
The InChIKey is SXJDSTRVCVOBEC-WQGFSJIWSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-30-13-8-18(15-30)16-31-17-22(20-7-6-19(28)14-24(20)31)25(32)26-21-4-2-3-5-23(21)27(33-26)9-11-29-12-10-27/h2-7,14,17-18,26,29H,8-13,15-16H2,1H3/t18?,26-/m1/s1.
What are the key properties of [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?
[6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone has a molecular weight of 464.01 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-[(1-methylpyrrolidin-3-yl)methyl]indol-3-yl]-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 91171415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).