2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide

C33H40Cl2N4O2 — CID 44526838

IUPAC2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cc(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)c2ccccc21
InChIInChI=1S/C33H40Cl2N4O2/c1-23(2)36-32(40)22-39-21-28(27-5-3-4-6-31(27)39)26-13-15-37(16-14-26)20-25-11-17-38(18-12-25)33(41)10-8-24-7-9-29(34)30(35)19-24/h3-10,19,21,23,25-26H,11-18,20,22H2,1-2H3,(H,36,40)/b10-8+
InChIKeyQELCJDJGBUVZST-CSKARUKUSA-N
MW595.62 g/mol
LogP6.60
Rot. Bonds8

About 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide

2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide (PubChem CID 44526838) has the molecular formula C33H40Cl2N4O2 and a molecular weight of 595.62 g/mol. Its IUPAC name is 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide
PubChem CID44526838
Molecular FormulaC33H40Cl2N4O2
Molecular Weight595.62 g/mol
Exact Mass594.25
IUPAC Name2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1cc(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)c2ccccc21
InChIInChI=1S/C33H40Cl2N4O2/c1-23(2)36-32(40)22-39-21-28(27-5-3-4-6-31(27)39)26-13-15-37(16-14-26)20-25-11-17-38(18-12-25)33(41)10-8-24-7-9-29(34)30(35)19-24/h3-10,19,21,23,25-26H,11-18,20,22H2,1-2H3,(H,36,40)/b10-8+
InChIKeyQELCJDJGBUVZST-CSKARUKUSA-N
XLogP6.60
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534044
(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534576
(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
(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
N-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2,7-dimethyl-1H-indol-5-yl]methanesulfonamide
CID 44534369
(E)-3-(3,4-dichlorophenyl)-1-[4-[[(3R,4R)-3-hydroxy-4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 44534008
N-[(3,4-dichlorophenyl)methyl]-3-[1-[2-(dimethylamino)-2-oxoethyl]indol-3-yl]pyrrolidine-1-carboxamide
CID 69352377
3-(3,4-dichlorophenyl)-1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 70166096
N-propan-2-yl-2-[3-[[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 51872410
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
(E)-3-(3,4-dichlorophenyl)-1-[4-[2-[(3R,4S)-4-(1H-indol-3-yl)-3-methylpiperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 142173273
N-propan-2-yl-2-[3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]indol-1-yl]acetamide
CID 46967123

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide (CID 44526838) is 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1cc(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is QELCJDJGBUVZST-CSKARUKUSA-N. The full InChI is InChI=1S/C33H40Cl2N4O2/c1-23(2)36-32(40)22-39-21-28(27-5-3-4-6-31(27)39)26-13-15-37(16-14-26)20-25-11-17-38(18-12-25)33(41)10-8-24-7-9-29(34)30(35)19-24/h3-10,19,21,23,25-26H,11-18,20,22H2,1-2H3,(H,36,40)/b10-8+.
What are the key properties of 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide?
2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 595.62 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 44526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).