(2S)-2-(1H-indol-3-ylmethyl)butanamide

C13H16N2O — CID 155450153

IUPAC(2S)-2-(1H-indol-3-ylmethyl)butanamide
SMILESCC[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C13H16N2O/c1-2-9(13(14)16)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8-9,15H,2,7H2,1H3,(H2,14,16)/t9-/m0/s1
InChIKeyNPHJOMNSHFTRCY-VIFPVBQESA-N
MW216.28 g/mol
LogP2.22
Rot. Bonds4

About (2S)-2-(1H-indol-3-ylmethyl)butanamide

(2S)-2-(1H-indol-3-ylmethyl)butanamide (PubChem CID 155450153) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-(1H-indol-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(1H-indol-3-ylmethyl)butanamide
PubChem CID155450153
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(2S)-2-(1H-indol-3-ylmethyl)butanamide
SMILESCC[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C13H16N2O/c1-2-9(13(14)16)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8-9,15H,2,7H2,1H3,(H2,14,16)/t9-/m0/s1
InChIKeyNPHJOMNSHFTRCY-VIFPVBQESA-N
XLogP2.22
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-ethylbutylamino)-3-(1H-indol-3-yl)propanamide
CID 175938556
1-(1H-indol-3-yl)butan-2-amine
CID 8367
CID 70188356
CID 70188356
1-(1H-indol-3-yl)butan-2-ylazanium acetate
CID 26411
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one
CID 177454435
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-3-ylmethyl)butanamide?
The IUPAC name of (2S)-2-(1H-indol-3-ylmethyl)butanamide (CID 155450153) is (2S)-2-(1H-indol-3-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-(1H-indol-3-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-(1H-indol-3-ylmethyl)butanamide is CC[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-(1H-indol-3-ylmethyl)butanamide?
The InChIKey is NPHJOMNSHFTRCY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-9(13(14)16)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8-9,15H,2,7H2,1H3,(H2,14,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(1H-indol-3-ylmethyl)butanamide?
(2S)-2-(1H-indol-3-ylmethyl)butanamide has a molecular weight of 216.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indol-3-ylmethyl)butanamide is sourced from PubChem (CID 155450153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).