ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate

C24H27FN4O3 — CID 46386793

IUPACethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccc(F)cc23)CCCCC1
InChIInChI=1S/C24H27FN4O3/c1-2-32-20(30)14-24(10-4-3-5-11-24)29-23(31)28-22-18-13-17(25)8-9-19(18)27-21(22)16-7-6-12-26-15-16/h6-9,12-13,15,27H,2-5,10-11,14H2,1H3,(H2,28,29,31)
InChIKeyWCAABVDSGHEWSZ-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.15
Rot. Bonds6

About ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate

ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate (PubChem CID 46386793) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate
PubChem CID46386793
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Nameethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccc(F)cc23)CCCCC1
InChIInChI=1S/C24H27FN4O3/c1-2-32-20(30)14-24(10-4-3-5-11-24)29-23(31)28-22-18-13-17(25)8-9-19(18)27-21(22)16-7-6-12-26-15-16/h6-9,12-13,15,27H,2-5,10-11,14H2,1H3,(H2,28,29,31)
InChIKeyWCAABVDSGHEWSZ-UHFFFAOYSA-N
XLogP5.15
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate (CID 46386793) is ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccc(F)cc23)CCCCC1.
What is the InChIKey of ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate?
The InChIKey is WCAABVDSGHEWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-2-32-20(30)14-24(10-4-3-5-11-24)29-23(31)28-22-18-13-17(25)8-9-19(18)27-21(22)16-7-6-12-26-15-16/h6-9,12-13,15,27H,2-5,10-11,14H2,1H3,(H2,28,29,31).
What are the key properties of ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate?
ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate has a molecular weight of 438.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate is sourced from PubChem (CID 46386793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).