(E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide

C30H33Cl2N3O2 — CID 67990435

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2C=CCC2CCc2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C30H33Cl2N3O2/c31-27-12-5-20(16-28(27)32)6-14-30(37)34-23-8-3-21(4-9-23)19-35-15-1-2-24(35)10-7-22-18-33-29-13-11-25(36)17-26(22)29/h1,5-6,11-18,21,23-24,33,36H,2-4,7-10,19H2,(H,34,37)/b14-6+
InChIKeyVUSKCLXMIQIGBK-MKMNVTDBSA-N
MW538.52 g/mol
LogP7.09
Rot. Bonds8

About (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 67990435) has the molecular formula C30H33Cl2N3O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide
PubChem CID67990435
Molecular FormulaC30H33Cl2N3O2
Molecular Weight538.52 g/mol
Exact Mass537.19
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2C=CCC2CCc2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C30H33Cl2N3O2/c31-27-12-5-20(16-28(27)32)6-14-30(37)34-23-8-3-21(4-9-23)19-35-15-1-2-24(35)10-7-22-18-33-29-13-11-25(36)17-26(22)29/h1,5-6,11-18,21,23-24,33,36H,2-4,7-10,19H2,(H,34,37)/b14-6+
InChIKeyVUSKCLXMIQIGBK-MKMNVTDBSA-N
XLogP7.09
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide with MolForge

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Related Compounds

(E)-but-2-enedioic acid;3-(2-piperidin-4-ylethyl)-1H-indol-5-ol
CID 46905307
(E)-3-(3,4-dichlorophenyl)-N-[4-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 44533775
(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 51351495
(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534340
(E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534579
(E)-3-(3,4-dichlorophenyl)-N-[2-[4-[4-(1H-indol-3-yl)piperidin-1-yl]cyclohexyl]ethyl]prop-2-enamide
CID 44534006
(Z)-3-(3-chloro-4-methylphenyl)-N-[1-(cyclopentylmethyl)piperidin-4-yl]prop-2-enamide
CID 97456591
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 86932537
(E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534307

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 67990435) is (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2C=CCC2CCc2c[nH]c3ccc(O)cc23)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide?
The InChIKey is VUSKCLXMIQIGBK-MKMNVTDBSA-N. The full InChI is InChI=1S/C30H33Cl2N3O2/c31-27-12-5-20(16-28(27)32)6-14-30(37)34-23-8-3-21(4-9-23)19-35-15-1-2-24(35)10-7-22-18-33-29-13-11-25(36)17-26(22)29/h1,5-6,11-18,21,23-24,33,36H,2-4,7-10,19H2,(H,34,37)/b14-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 538.52 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[4-[[2-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2,3-dihydropyrrol-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 67990435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).