3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile

C22H23ClN6O — CID 58365153

IUPAC3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile
SMILESN#Cc1ccc2[nH]c3ncc(Cl)c(N4CCN(C(=O)C[C@H]5CCCN5)CC4)c3c2c1
InChIInChI=1S/C22H23ClN6O/c23-17-13-26-22-20(16-10-14(12-24)3-4-18(16)27-22)21(17)29-8-6-28(7-9-29)19(30)11-15-2-1-5-25-15/h3-4,10,13,15,25H,1-2,5-9,11H2,(H,26,27)/t15-/m1/s1
InChIKeySRIRCOHJJHROJG-OAHLLOKOSA-N
MW422.92 g/mol
LogP3.03
Rot. Bonds3

About 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile

3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile (PubChem CID 58365153) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile
PubChem CID58365153
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile
SMILESN#Cc1ccc2[nH]c3ncc(Cl)c(N4CCN(C(=O)C[C@H]5CCCN5)CC4)c3c2c1
InChIInChI=1S/C22H23ClN6O/c23-17-13-26-22-20(16-10-14(12-24)3-4-18(16)27-22)21(17)29-8-6-28(7-9-29)19(30)11-15-2-1-5-25-15/h3-4,10,13,15,25H,1-2,5-9,11H2,(H,26,27)/t15-/m1/s1
InChIKeySRIRCOHJJHROJG-OAHLLOKOSA-N
XLogP3.03
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile?
The IUPAC name of 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile (CID 58365153) is 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile.
What is the SMILES notation for 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile?
The canonical SMILES for 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile is N#Cc1ccc2[nH]c3ncc(Cl)c(N4CCN(C(=O)C[C@H]5CCCN5)CC4)c3c2c1.
What is the InChIKey of 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile?
The InChIKey is SRIRCOHJJHROJG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23ClN6O/c23-17-13-26-22-20(16-10-14(12-24)3-4-18(16)27-22)21(17)29-8-6-28(7-9-29)19(30)11-15-2-1-5-25-15/h3-4,10,13,15,25H,1-2,5-9,11H2,(H,26,27)/t15-/m1/s1.
What are the key properties of 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile?
3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile has a molecular weight of 422.92 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[2-[(2R)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-9H-pyrido[2,3-b]indole-6-carbonitrile is sourced from PubChem (CID 58365153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).