(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride

C32H35Cl2N3O3 — CID 44535387

IUPAC(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride
SMILESCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(Cc2cc3ccccc3[nH]2)CC1.Cl
InChIInChI=1S/C32H34ClN3O3.ClH/c1-38-30-12-11-26(35-32(37)13-10-24-6-2-4-8-28(24)33)22-31(30)39-19-18-36-16-14-23(15-17-36)20-27-21-25-7-3-5-9-29(25)34-27;/h2-13,21-23,34H,14-20H2,1H3,(H,35,37);1H/b13-10+;
InChIKeyABINKTKSANWIOP-RSGUCCNWSA-N
MW580.56 g/mol
LogP7.24
Rot. Bonds10

About (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride

(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride (PubChem CID 44535387) has the molecular formula C32H35Cl2N3O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride
PubChem CID44535387
Molecular FormulaC32H35Cl2N3O3
Molecular Weight580.56 g/mol
Exact Mass579.21
IUPAC Name(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride
SMILESCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(Cc2cc3ccccc3[nH]2)CC1.Cl
InChIInChI=1S/C32H34ClN3O3.ClH/c1-38-30-12-11-26(35-32(37)13-10-24-6-2-4-8-28(24)33)22-31(30)39-19-18-36-16-14-23(15-17-36)20-27-21-25-7-3-5-9-29(25)34-27;/h2-13,21-23,34H,14-20H2,1H3,(H,35,37);1H/b13-10+;
InChIKeyABINKTKSANWIOP-RSGUCCNWSA-N
XLogP7.24
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70144077
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
(E)-3-(1H-indazol-3-yl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 11304749
(E)-N-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 67102748
4,5-dichloro-N-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2-methylbenzamide
CID 142949454
3-(2,4-dichlorophenyl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143968
3-(1-benzothiophen-2-yl)-N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143434
N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 52940521
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
2-(3,4-dichlorophenyl)-N-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpent-4-enamide;2-(3,4-dichlorophenyl)-3-methylpent-4-enoic acid;2-(3,4-dichlorophenyl)-3-methylpent-4-enoyl chloride
CID 158230659
3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide
CID 57170822

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride (CID 44535387) is (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride is COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCC(Cc2cc3ccccc3[nH]2)CC1.Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride?
The InChIKey is ABINKTKSANWIOP-RSGUCCNWSA-N. The full InChI is InChI=1S/C32H34ClN3O3.ClH/c1-38-30-12-11-26(35-32(37)13-10-24-6-2-4-8-28(24)33)22-31(30)39-19-18-36-16-14-23(15-17-36)20-27-21-25-7-3-5-9-29(25)34-27;/h2-13,21-23,34H,14-20H2,1H3,(H,35,37);1H/b13-10+;.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride?
(E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride has a molecular weight of 580.56 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[3-[2-[4-(1H-indol-2-ylmethyl)piperidin-1-yl]ethoxy]-4-methoxyphenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44535387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).