(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide

C29H33Cl2N3O — CID 44533365

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1C2CCC1CC(c1c[nH]c3ccccc13)C2
InChIInChI=1S/C29H33Cl2N3O/c30-26-12-8-20(16-27(26)31)9-13-29(35)32-14-4-1-5-15-34-22-10-11-23(34)18-21(17-22)25-19-33-28-7-3-2-6-24(25)28/h2-3,6-9,12-13,16,19,21-23,33H,1,4-5,10-11,14-15,17-18H2,(H,32,35)/b13-9+
InChIKeyNQDVJHMMHFAYLE-UKTHLTGXSA-N
MW510.51 g/mol
LogP7.18
Rot. Bonds9

About (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide (PubChem CID 44533365) has the molecular formula C29H33Cl2N3O and a molecular weight of 510.51 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide
PubChem CID44533365
Molecular FormulaC29H33Cl2N3O
Molecular Weight510.51 g/mol
Exact Mass509.20
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1C2CCC1CC(c1c[nH]c3ccccc13)C2
InChIInChI=1S/C29H33Cl2N3O/c30-26-12-8-20(16-27(26)31)9-13-29(35)32-14-4-1-5-15-34-22-10-11-23(34)18-21(17-22)25-19-33-28-7-3-2-6-24(25)28/h2-3,6-9,12-13,16,19,21-23,33H,1,4-5,10-11,14-15,17-18H2,(H,32,35)/b13-9+
InChIKeyNQDVJHMMHFAYLE-UKTHLTGXSA-N
XLogP7.18
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 ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide (CID 44533365) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1C2CCC1CC(c1c[nH]c3ccccc13)C2.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide?
The InChIKey is NQDVJHMMHFAYLE-UKTHLTGXSA-N. The full InChI is InChI=1S/C29H33Cl2N3O/c30-26-12-8-20(16-27(26)31)9-13-29(35)32-14-4-1-5-15-34-22-10-11-23(34)18-21(17-22)25-19-33-28-7-3-2-6-24(25)28/h2-3,6-9,12-13,16,19,21-23,33H,1,4-5,10-11,14-15,17-18H2,(H,32,35)/b13-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide has a molecular weight of 510.51 g/mol, XLogP of 7.18, 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-[5-[3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).