(2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide

C23H27N3O2 — CID 51954328

IUPAC(2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1cccc(CNC(=O)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H27N3O2/c1-3-16(2)23(28)26-19-8-6-7-17(13-19)14-25-22(27)12-11-18-15-24-21-10-5-4-9-20(18)21/h4-10,13,15-16,24H,3,11-12,14H2,1-2H3,(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyYOJMLIUJXYJLDO-INIZCTEOSA-N
MW377.49 g/mol
LogP4.40
Rot. Bonds8

About (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide

(2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide (PubChem CID 51954328) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide
PubChem CID51954328
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1cccc(CNC(=O)CCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H27N3O2/c1-3-16(2)23(28)26-19-8-6-7-17(13-19)14-25-22(27)12-11-18-15-24-21-10-5-4-9-20(18)21/h4-10,13,15-16,24H,3,11-12,14H2,1-2H3,(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyYOJMLIUJXYJLDO-INIZCTEOSA-N
XLogP4.40
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4782159
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110996002
3-(1H-indol-3-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 17473957
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110997536
N-(3-bromophenyl)-3-(1H-indol-3-yl)propanamide
CID 7732917
3-(1H-indol-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 6736716
N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 60515010
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(1H-indol-3-yl)propanamide
CID 26447481
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
(2R)-N-[(2R)-butan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]propanamide
CID 52781483
(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-N-propylpropanamide
CID 27860985

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide (CID 51954328) is (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide is CC[C@H](C)C(=O)Nc1cccc(CNC(=O)CCc2c[nH]c3ccccc23)c1.
What is the InChIKey of (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is YOJMLIUJXYJLDO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-16(2)23(28)26-19-8-6-7-17(13-19)14-25-22(27)12-11-18-15-24-21-10-5-4-9-20(18)21/h4-10,13,15-16,24H,3,11-12,14H2,1-2H3,(H,25,27)(H,26,28)/t16-/m0/s1.
What are the key properties of (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide?
(2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 377.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[3-(1H-indol-3-yl)propanoylamino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 51954328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).