N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide

C22H25N3O2 — CID 110286559

IUPACN-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C22H25N3O2/c1-15(2)12-21(26)25-20(22(27)24-17-8-4-3-5-9-17)13-16-14-23-19-11-7-6-10-18(16)19/h3-11,14-15,20,23H,12-13H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyFQAQFJUKLWDCPZ-FQEVSTJZSA-N
MW363.46 g/mol
LogP3.88
Rot. Bonds7

About N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide

N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 110286559) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID110286559
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C22H25N3O2/c1-15(2)12-21(26)25-20(22(27)24-17-8-4-3-5-9-17)13-16-14-23-19-11-7-6-10-18(16)19/h3-11,14-15,20,23H,12-13H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyFQAQFJUKLWDCPZ-FQEVSTJZSA-N
XLogP3.88
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide
CID 167000170
3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 177375477
ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
(2S)-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)-N-propan-2-ylpropanamide
CID 110286300
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
CID 55937867
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-pyridin-4-ylpropanamide
CID 72703895
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide (CID 110286559) is N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is FQAQFJUKLWDCPZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(2)12-21(26)25-20(22(27)24-17-8-4-3-5-9-17)13-16-14-23-19-11-7-6-10-18(16)19/h3-11,14-15,20,23H,12-13H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide?
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 363.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 110286559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).