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

C18H18ClN5 — CID 11702853

IUPAC5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
SMILESClc1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12
InChIInChI=1S/C18H18ClN5/c19-12-1-2-15-14(9-12)18(4-7-20-8-5-18)10-24(15)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11,20H,4-5,7-8,10H2,(H,21,22,23)
InChIKeySYJAQTIUQWZRLK-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.38
Rot. Bonds1

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

5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] (PubChem CID 11702853) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
PubChem CID11702853
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]
SMILESClc1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12
InChIInChI=1S/C18H18ClN5/c19-12-1-2-15-14(9-12)18(4-7-20-8-5-18)10-24(15)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11,20H,4-5,7-8,10H2,(H,21,22,23)
InChIKeySYJAQTIUQWZRLK-UHFFFAOYSA-N
XLogP3.38
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] (CID 11702853) is 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] is Clc1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12.
What is the InChIKey of 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
The InChIKey is SYJAQTIUQWZRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c19-12-1-2-15-14(9-12)18(4-7-20-8-5-18)10-24(15)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11,20H,4-5,7-8,10H2,(H,21,22,23).
What are the key properties of 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]?
5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] has a molecular weight of 339.83 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 11702853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).