[5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol

C21H22ClN3O2 — CID 169138056

IUPAC[5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol
SMILESOCC1OC2(CCN(Cc3c[nH]c4ccncc34)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C21H22ClN3O2/c22-15-1-2-16-18(9-15)21(27-20(16)13-26)4-7-25(8-5-21)12-14-10-24-19-3-6-23-11-17(14)19/h1-3,6,9-11,20,24,26H,4-5,7-8,12-13H2
InChIKeyCXNMAHLMWYKECV-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.77
Rot. Bonds3

About [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol

[5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol (PubChem CID 169138056) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol.

Molecular Properties

Compound Name[5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol
PubChem CID169138056
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name[5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol
SMILESOCC1OC2(CCN(Cc3c[nH]c4ccncc34)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C21H22ClN3O2/c22-15-1-2-16-18(9-15)21(27-20(16)13-26)4-7-25(8-5-21)12-14-10-24-19-3-6-23-11-17(14)19/h1-3,6,9-11,20,24,26H,4-5,7-8,12-13H2
InChIKeyCXNMAHLMWYKECV-UHFFFAOYSA-N
XLogP3.77
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol
CID 44591043
5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170113226
5-chloro-1'-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137889
5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 170107957
3-(piperazin-1-ylmethyl)-1H-indol-5-ol
CID 117174988
5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170107956
1-[1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl]-3-(1H-imidazol-2-yl)propan-1-one
CID 159101512
5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
N-(3-chlorophenyl)-4-(1H-indol-3-ylmethyl)piperazine-1-carboxamide
CID 110397486
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671671
3-(4-chlorophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 44591089
5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138287

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol?
The IUPAC name of [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol (CID 169138056) is [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol.
What is the SMILES notation for [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol?
The canonical SMILES for [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol is OCC1OC2(CCN(Cc3c[nH]c4ccncc34)CC2)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol?
The InChIKey is CXNMAHLMWYKECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-15-1-2-16-18(9-15)21(27-20(16)13-26)4-7-25(8-5-21)12-14-10-24-19-3-6-23-11-17(14)19/h1-3,6,9-11,20,24,26H,4-5,7-8,12-13H2.
What are the key properties of [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol?
[5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol has a molecular weight of 383.88 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol is sourced from PubChem (CID 169138056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).