(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide

C21H23N3O3 — CID 146389130

IUPAC(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESC[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIInChI=1S/C21H23N3O3/c1-14(10-15-6-8-17(26)9-7-15)24-21(27)20(23-13-25)11-16-12-22-19-5-3-2-4-18(16)19/h2-9,12-14,20,22,26H,10-11H2,1H3,(H,23,25)(H,24,27)/t14-,20+/m1/s1
InChIKeyBAJRXKHDDXIKJJ-VLIAUNLRSA-N
MW365.43 g/mol
LogP2.28
Rot. Bonds8

About (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide

(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 146389130) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
PubChem CID146389130
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
SMILESC[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIInChI=1S/C21H23N3O3/c1-14(10-15-6-8-17(26)9-7-15)24-21(27)20(23-13-25)11-16-12-22-19-5-3-2-4-18(16)19/h2-9,12-14,20,22,26H,10-11H2,1H3,(H,23,25)(H,24,27)/t14-,20+/m1/s1
InChIKeyBAJRXKHDDXIKJJ-VLIAUNLRSA-N
XLogP2.28
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
(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
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238109
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18232552
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19941214
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456542
(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 175107604
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19941612
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299895
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949579
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 19950037
N-[1-(1H-indol-3-yl)propan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 2827377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide (CID 146389130) is (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide is C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O.
What is the InChIKey of (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is BAJRXKHDDXIKJJ-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(10-15-6-8-17(26)9-7-15)24-21(27)20(23-13-25)11-16-12-22-19-5-3-2-4-18(16)19/h2-9,12-14,20,22,26H,10-11H2,1H3,(H,23,25)(H,24,27)/t14-,20+/m1/s1.
What are the key properties of (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 365.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 146389130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).