(E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide

C29H33Cl2N3O — CID 44533597

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCC[C@@H]1C[C@H]1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H33Cl2N3O/c30-26-7-5-20(17-27(26)31)6-8-29(35)32-13-9-22-18-23(22)12-16-34-14-10-21(11-15-34)25-19-33-28-4-2-1-3-24(25)28/h1-8,17,19,21-23,33H,9-16,18H2,(H,32,35)/b8-6+/t22-,23-/m1/s1
InChIKeyUCGJTKPZYDHLSO-RJHAGTFBSA-N
MW510.51 g/mol
LogP6.90
Rot. Bonds9

About (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide (PubChem CID 44533597) has the molecular formula C29H33Cl2N3O and a molecular weight of 510.51 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide
PubChem CID44533597
Molecular FormulaC29H33Cl2N3O
Molecular Weight510.51 g/mol
Exact Mass509.20
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCC[C@@H]1C[C@H]1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C29H33Cl2N3O/c30-26-7-5-20(17-27(26)31)6-8-29(35)32-13-9-22-18-23(22)12-16-34-14-10-21(11-15-34)25-19-33-28-4-2-1-3-24(25)28/h1-8,17,19,21-23,33H,9-16,18H2,(H,32,35)/b8-6+/t22-,23-/m1/s1
InChIKeyUCGJTKPZYDHLSO-RJHAGTFBSA-N
XLogP6.90
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide (CID 44533597) is (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCC[C@@H]1C[C@H]1CCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide?
The InChIKey is UCGJTKPZYDHLSO-RJHAGTFBSA-N. The full InChI is InChI=1S/C29H33Cl2N3O/c30-26-7-5-20(17-27(26)31)6-8-29(35)32-13-9-22-18-23(22)12-16-34-14-10-21(11-15-34)25-19-33-28-4-2-1-3-24(25)28/h1-8,17,19,21-23,33H,9-16,18H2,(H,32,35)/b8-6+/t22-,23-/m1/s1.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide has a molecular weight of 510.51 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[2-[(1S,2S)-2-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]cyclopropyl]ethyl]prop-2-enamide is sourced from PubChem (CID 44533597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).