2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile

C29H27FN4O2 — CID 175826361

IUPAC2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc3cc(N4CCC(C(=O)CN)CC4)ccc3n2-c2ccccc2C#N)cc1F
InChIInChI=1S/C29H27FN4O2/c1-36-29-9-6-20(15-24(29)30)27-16-22-14-23(33-12-10-19(11-13-33)28(35)18-32)7-8-26(22)34(27)25-5-3-2-4-21(25)17-31/h2-9,14-16,19H,10-13,18,32H2,1H3
InChIKeyYKERETRUMKMTIK-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.06
Rot. Bonds6

About 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile

2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile (PubChem CID 175826361) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
PubChem CID175826361
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
SMILESCOc1ccc(-c2cc3cc(N4CCC(C(=O)CN)CC4)ccc3n2-c2ccccc2C#N)cc1F
InChIInChI=1S/C29H27FN4O2/c1-36-29-9-6-20(15-24(29)30)27-16-22-14-23(33-12-10-19(11-13-33)28(35)18-32)7-8-26(22)34(27)25-5-3-2-4-21(25)17-31/h2-9,14-16,19H,10-13,18,32H2,1H3
InChIKeyYKERETRUMKMTIK-UHFFFAOYSA-N
XLogP5.06
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile
CID 175215229
tert-butyl N-[1-[1-(4-cyanophenyl)-2-(3-fluoro-4-methoxyphenyl)indol-5-yl]piperidin-4-yl]-N-methylcarbamate
CID 163214598
methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate
CID 171037847
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 138489305
5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
CID 134493291
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133348150
[1-[4-(3,4-dimethoxyphenyl)phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 70424100
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
1-[3-(3-fluoro-4-methoxyphenyl)phenyl]pyrrolidine
CID 168514944
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
CID 133360839
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile?
The IUPAC name of 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile (CID 175826361) is 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile?
The canonical SMILES for 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile is COc1ccc(-c2cc3cc(N4CCC(C(=O)CN)CC4)ccc3n2-c2ccccc2C#N)cc1F.
What is the InChIKey of 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile?
The InChIKey is YKERETRUMKMTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-36-29-9-6-20(15-24(29)30)27-16-22-14-23(33-12-10-19(11-13-33)28(35)18-32)7-8-26(22)34(27)25-5-3-2-4-21(25)17-31/h2-9,14-16,19H,10-13,18,32H2,1H3.
What are the key properties of 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile?
2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile has a molecular weight of 482.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-aminoacetyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 175826361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).