N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide

C13H14N2O2 — CID 123425108

IUPACN-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
SMILESCC(=O)C(Cc1c[nH]c2ccccc12)NC=O
InChIInChI=1S/C13H14N2O2/c1-9(17)13(15-8-16)6-10-7-14-12-5-3-2-4-11(10)12/h2-5,7-8,13-14H,6H2,1H3,(H,15,16)
InChIKeyZKQOOSWGFOPCOE-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.41
Rot. Bonds5

About N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide

N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide (PubChem CID 123425108) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
PubChem CID123425108
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC NameN-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
SMILESCC(=O)C(Cc1c[nH]c2ccccc12)NC=O
InChIInChI=1S/C13H14N2O2/c1-9(17)13(15-8-16)6-10-7-14-12-5-3-2-4-11(10)12/h2-5,7-8,13-14H,6H2,1H3,(H,15,16)
InChIKeyZKQOOSWGFOPCOE-UHFFFAOYSA-N
XLogP1.41
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71390931
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
N-[(1S)-2-(1H-indol-3-yl)-1-(methylamino)ethyl]formamide
CID 89381035
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 146389130
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid
CID 167435810
2-amino-N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]-3-methylbutanamide
CID 172572084
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-formamido-N-[2-(1H-indol-3-yl)ethyl]-3-sulfanylpropanamide
CID 163021795

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide?
The IUPAC name of N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide (CID 123425108) is N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide is CC(=O)C(Cc1c[nH]c2ccccc12)NC=O.
What is the InChIKey of N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide?
The InChIKey is ZKQOOSWGFOPCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(17)13(15-8-16)6-10-7-14-12-5-3-2-4-11(10)12/h2-5,7-8,13-14H,6H2,1H3,(H,15,16).
What are the key properties of N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide?
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide has a molecular weight of 230.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide is sourced from PubChem (CID 123425108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).