1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]

C26H26ClN5O — CID 68980914

IUPAC1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
SMILESCOc1ccc2c(c1)C1(CCN(Cc3ccc(Cl)cc3)CC1)CN2c1ncnc2[nH]ccc12
InChIInChI=1S/C26H26ClN5O/c1-33-20-6-7-23-22(14-20)26(16-32(23)25-21-8-11-28-24(21)29-17-30-25)9-12-31(13-10-26)15-18-2-4-19(27)5-3-18/h2-8,11,14,17H,9-10,12-13,15-16H2,1H3,(H,28,29,30)
InChIKeyLWEMYQDZOVFYAQ-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.31
Rot. Bonds4

About 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]

1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] (PubChem CID 68980914) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
PubChem CID68980914
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
SMILESCOc1ccc2c(c1)C1(CCN(Cc3ccc(Cl)cc3)CC1)CN2c1ncnc2[nH]ccc12
InChIInChI=1S/C26H26ClN5O/c1-33-20-6-7-23-22(14-20)26(16-32(23)25-21-8-11-28-24(21)29-17-30-25)9-12-31(13-10-26)15-18-2-4-19(27)5-3-18/h2-8,11,14,17H,9-10,12-13,15-16H2,1H3,(H,28,29,30)
InChIKeyLWEMYQDZOVFYAQ-UHFFFAOYSA-N
XLogP5.31
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] (CID 68980914) is 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] is COc1ccc2c(c1)C1(CCN(Cc3ccc(Cl)cc3)CC1)CN2c1ncnc2[nH]ccc12.
What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The InChIKey is LWEMYQDZOVFYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-33-20-6-7-23-22(14-20)26(16-32(23)25-21-8-11-28-24(21)29-17-30-25)9-12-31(13-10-26)15-18-2-4-19(27)5-3-18/h2-8,11,14,17H,9-10,12-13,15-16H2,1H3,(H,28,29,30).
What are the key properties of 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] has a molecular weight of 459.98 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-chlorophenyl)methyl]-5-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 68980914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).