N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide

C17H24N4O3 — CID 70961527

IUPACN-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide
SMILESCNC(CC(N)=O)C(=O)NC(Cc1c[nH]c2c1CCC=C2)C(C)=O
InChIInChI=1S/C17H24N4O3/c1-10(22)14(21-17(24)15(19-2)8-16(18)23)7-11-9-20-13-6-4-3-5-12(11)13/h4,6,9,14-15,19-20H,3,5,7-8H2,1-2H3,(H2,18,23)(H,21,24)
InChIKeyBQMYEKYVRWITLW-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.05
Rot. Bonds8

About N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide

N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide (PubChem CID 70961527) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide.

Molecular Properties

Compound NameN-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide
PubChem CID70961527
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide
SMILESCNC(CC(N)=O)C(=O)NC(Cc1c[nH]c2c1CCC=C2)C(C)=O
InChIInChI=1S/C17H24N4O3/c1-10(22)14(21-17(24)15(19-2)8-16(18)23)7-11-9-20-13-6-4-3-5-12(11)13/h4,6,9,14-15,19-20H,3,5,7-8H2,1-2H3,(H2,18,23)(H,21,24)
InChIKeyBQMYEKYVRWITLW-UHFFFAOYSA-N
XLogP0.05
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-N-(2-oxopentan-3-yl)butanediamide
CID 58964008
3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[3-(4-pentylphenyl)but-2-enoylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxopentanoic acid
CID 90720526
2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid
CID 143525290
(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid
CID 90274310
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide
CID 46882333
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145453689
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
2-amino-N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]-3-methylbutanamide
CID 172572084
[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 117072159
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18221163

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide?
The IUPAC name of N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide (CID 70961527) is N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide.
What is the SMILES notation for N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide?
The canonical SMILES for N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide is CNC(CC(N)=O)C(=O)NC(Cc1c[nH]c2c1CCC=C2)C(C)=O.
What is the InChIKey of N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide?
The InChIKey is BQMYEKYVRWITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-10(22)14(21-17(24)15(19-2)8-16(18)23)7-11-9-20-13-6-4-3-5-12(11)13/h4,6,9,14-15,19-20H,3,5,7-8H2,1-2H3,(H2,18,23)(H,21,24).
What are the key properties of N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide?
N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide has a molecular weight of 332.40 g/mol, XLogP of 0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dihydro-1H-indol-3-yl)-3-oxobutan-2-yl]-2-(methylamino)butanediamide is sourced from PubChem (CID 70961527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).