(E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

C25H26ClNO — CID 71462061

IUPAC(E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(Cl)cc34)ccc21
InChIInChI=1S/C25H26ClNO/c1-24(2)11-12-25(3,4)21-13-16(5-8-20(21)24)23(28)10-6-17-15-27-22-9-7-18(26)14-19(17)22/h5-10,13-15,27H,11-12H2,1-4H3/b10-6+
InChIKeyABZDZJCXZAOMMJ-UXBLZVDNSA-N
MW391.94 g/mol
LogP7.07
Rot. Bonds3

About (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

(E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (PubChem CID 71462061) has the molecular formula C25H26ClNO and a molecular weight of 391.94 g/mol. Its IUPAC name is (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
PubChem CID71462061
Molecular FormulaC25H26ClNO
Molecular Weight391.94 g/mol
Exact Mass391.17
IUPAC Name(E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(Cl)cc34)ccc21
InChIInChI=1S/C25H26ClNO/c1-24(2)11-12-25(3,4)21-13-16(5-8-20(21)24)23(28)10-6-17-15-27-22-9-7-18(26)14-19(17)22/h5-10,13-15,27H,11-12H2,1-4H3/b10-6+
InChIKeyABZDZJCXZAOMMJ-UXBLZVDNSA-N
XLogP7.07
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.94
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (CID 71462061) is (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(Cl)cc34)ccc21.
What is the InChIKey of (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is ABZDZJCXZAOMMJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H26ClNO/c1-24(2)11-12-25(3,4)21-13-16(5-8-20(21)24)23(28)10-6-17-15-27-22-9-7-18(26)14-19(17)22/h5-10,13-15,27H,11-12H2,1-4H3/b10-6+.
What are the key properties of (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
(E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 391.94 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1H-indol-3-yl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 71462061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).