4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide

C22H22N4O2 — CID 18617558

IUPAC4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
SMILESCC(C)(C(N)=O)c1ccc(C(=O)NCCc2ccc3[nH]cc(C#N)c3c2)cc1
InChIInChI=1S/C22H22N4O2/c1-22(2,21(24)28)17-6-4-15(5-7-17)20(27)25-10-9-14-3-8-19-18(11-14)16(12-23)13-26-19/h3-8,11,13,26H,9-10H2,1-2H3,(H2,24,28)(H,25,27)
InChIKeyICMKXJKRTAOQAJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.77
Rot. Bonds6

About 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide

4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide (PubChem CID 18617558) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
PubChem CID18617558
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
SMILESCC(C)(C(N)=O)c1ccc(C(=O)NCCc2ccc3[nH]cc(C#N)c3c2)cc1
InChIInChI=1S/C22H22N4O2/c1-22(2,21(24)28)17-6-4-15(5-7-17)20(27)25-10-9-14-3-8-19-18(11-14)16(12-23)13-26-19/h3-8,11,13,26H,9-10H2,1-2H3,(H2,24,28)(H,25,27)
InChIKeyICMKXJKRTAOQAJ-UHFFFAOYSA-N
XLogP2.77
TPSA111.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
CID 70025457
2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
CID 70025907
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 18617617
4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
CID 70029030
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 18617516
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-furo[3,2-c]pyridin-2-ylbenzamide
CID 18617847
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide
CID 18617736
N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide
CID 135418493
N-[1-(3-cyano-1H-indol-5-yl)propan-2-yl]-4-(6-oxo-1H-pyridin-3-yl)benzamide
CID 18617494
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
3-(2-aminoethyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]-1H-indole-5-carboxamide
CID 14326601
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-cyanophenyl)benzamide
CID 67973487

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide?
The IUPAC name of 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide (CID 18617558) is 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide is CC(C)(C(N)=O)c1ccc(C(=O)NCCc2ccc3[nH]cc(C#N)c3c2)cc1.
What is the InChIKey of 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide?
The InChIKey is ICMKXJKRTAOQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-22(2,21(24)28)17-6-4-15(5-7-17)20(27)25-10-9-14-3-8-19-18(11-14)16(12-23)13-26-19/h3-8,11,13,26H,9-10H2,1-2H3,(H2,24,28)(H,25,27).
What are the key properties of 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide?
4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide has a molecular weight of 374.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide is sourced from PubChem (CID 18617558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).