N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

C34H37N5O2 — CID 139550956

IUPACN-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccn(C)n3)cc2)C(=O)NC(C)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C34H37N5O2/c1-22-16-23(2)18-27(17-22)34(41)39(5)32(20-25-10-12-26(13-11-25)30-14-15-38(4)37-30)33(40)36-24(3)19-28-21-35-31-9-7-6-8-29(28)31/h6-18,21,24,32,35H,19-20H2,1-5H3,(H,36,40)
InChIKeyHHWULDROXVDPBM-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.62
Rot. Bonds9

About N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 139550956) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID139550956
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC NameN-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccn(C)n3)cc2)C(=O)NC(C)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C34H37N5O2/c1-22-16-23(2)18-27(17-22)34(41)39(5)32(20-25-10-12-26(13-11-25)30-14-15-38(4)37-30)33(40)36-24(3)19-28-21-35-31-9-7-6-8-29(28)31/h6-18,21,24,32,35H,19-20H2,1-5H3,(H,36,40)
InChIKeyHHWULDROXVDPBM-UHFFFAOYSA-N
XLogP5.62
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174364660
N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 174366547
3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid
CID 139749194
N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092684
3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid
CID 70094286
N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 21460641
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663387
N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174376574
benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 154442880

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 139550956) is N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccn(C)n3)cc2)C(=O)NC(C)Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is HHWULDROXVDPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-22-16-23(2)18-27(17-22)34(41)39(5)32(20-25-10-12-26(13-11-25)30-14-15-38(4)37-30)33(40)36-24(3)19-28-21-35-31-9-7-6-8-29(28)31/h6-18,21,24,32,35H,19-20H2,1-5H3,(H,36,40).
What are the key properties of N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 547.70 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 139550956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).