1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile

C22H27FN4O — CID 139809103

IUPAC1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3)n(CCF)c2c1
InChIInChI=1S/C22H27FN4O/c23-9-12-26-19(14-17-6-5-16(15-24)13-21(17)26)8-7-18-3-2-11-27(18)22(28)20-4-1-10-25-20/h5-6,13-14,18,20,25H,1-4,7-12H2/t18-,20+/m0/s1
InChIKeyINDTYXAHDOQHCS-AZUAARDMSA-N
MW382.48 g/mol
LogP3.16
Rot. Bonds6

About 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile

1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile (PubChem CID 139809103) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
PubChem CID139809103
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3)n(CCF)c2c1
InChIInChI=1S/C22H27FN4O/c23-9-12-26-19(14-17-6-5-16(15-24)13-21(17)26)8-7-18-3-2-11-27(18)22(28)20-4-1-10-25-20/h5-6,13-14,18,20,25H,1-4,7-12H2/t18-,20+/m0/s1
InChIKeyINDTYXAHDOQHCS-AZUAARDMSA-N
XLogP3.16
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The IUPAC name of 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile (CID 139809103) is 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile.
What is the SMILES notation for 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The canonical SMILES for 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile is N#Cc1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3)n(CCF)c2c1.
What is the InChIKey of 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
The InChIKey is INDTYXAHDOQHCS-AZUAARDMSA-N. The full InChI is InChI=1S/C22H27FN4O/c23-9-12-26-19(14-17-6-5-16(15-24)13-21(17)26)8-7-18-3-2-11-27(18)22(28)20-4-1-10-25-20/h5-6,13-14,18,20,25H,1-4,7-12H2/t18-,20+/m0/s1.
What are the key properties of 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile?
1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile has a molecular weight of 382.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile is sourced from PubChem (CID 139809103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).