(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide

C20H18Cl2N2O2 — CID 155946346

IUPAC(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)cc(Cl)c1)NC(CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H18Cl2N2O2/c21-15-7-13(8-16(22)10-15)5-6-20(26)24-17(12-25)9-14-11-23-19-4-2-1-3-18(14)19/h1-8,10-11,17,23,25H,9,12H2,(H,24,26)/b6-5+
InChIKeyIRFOZJFZGCZEOU-AATRIKPKSA-N
MW389.28 g/mol
LogP4.21
Rot. Bonds6

About (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide

(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide (PubChem CID 155946346) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide
PubChem CID155946346
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)cc(Cl)c1)NC(CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H18Cl2N2O2/c21-15-7-13(8-16(22)10-15)5-6-20(26)24-17(12-25)9-14-11-23-19-4-2-1-3-18(14)19/h1-8,10-11,17,23,25H,9,12H2,(H,24,26)/b6-5+
InChIKeyIRFOZJFZGCZEOU-AATRIKPKSA-N
XLogP4.21
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 10716621
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5-dimethylthiophene-2-carboxamide
CID 124516062
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
1-(2-fluoro-5-methylphenyl)-3-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]urea
CID 95347809
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7097584
(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 59055370
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-[(Z)-3-methoxyprop-1-enyl]-5-(3,4,5-trimethoxyphenyl)benzamide
CID 58832197
5-(3-chlorophenyl)-2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832162
(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate
CID 6998653

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide (CID 155946346) is (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)cc(Cl)c1)NC(CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide?
The InChIKey is IRFOZJFZGCZEOU-AATRIKPKSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c21-15-7-13(8-16(22)10-15)5-6-20(26)24-17(12-25)9-14-11-23-19-4-2-1-3-18(14)19/h1-8,10-11,17,23,25H,9,12H2,(H,24,26)/b6-5+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide?
(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide has a molecular weight of 389.28 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 155946346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).