(E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

C30H26ClNO3 — CID 90670514

IUPAC(E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3Cl)c3ccccc23)c2c1C=CC(C)(C)O2
InChIInChI=1S/C30H26ClNO3/c1-30(2)17-16-24-28(34-3)15-13-23(29(24)35-30)27(33)14-12-20-18-32(26-11-7-5-9-22(20)26)19-21-8-4-6-10-25(21)31/h4-18H,19H2,1-3H3/b14-12+
InChIKeyFOOUQYVOGXQYPV-WYMLVPIESA-N
MW484.00 g/mol
LogP7.43
Rot. Bonds6

About (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

(E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (PubChem CID 90670514) has the molecular formula C30H26ClNO3 and a molecular weight of 484.00 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
PubChem CID90670514
Molecular FormulaC30H26ClNO3
Molecular Weight484.00 g/mol
Exact Mass483.16
IUPAC Name(E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3Cl)c3ccccc23)c2c1C=CC(C)(C)O2
InChIInChI=1S/C30H26ClNO3/c1-30(2)17-16-24-28(34-3)15-13-23(29(24)35-30)27(33)14-12-20-18-32(26-11-7-5-9-22(20)26)19-21-8-4-6-10-25(21)31/h4-18H,19H2,1-3H3/b14-12+
InChIKeyFOOUQYVOGXQYPV-WYMLVPIESA-N
XLogP7.43
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one
CID 90670520
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670519
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 77146054
(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670531
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222
(5-methoxy-2,2-dimethylchromen-8-yl)-(2-methoxyphenyl)methanone
CID 132850797
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 78138967
N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
CID 123626686
methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6864443
methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
CID 22627441
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 78139084

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (CID 90670514) is (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3Cl)c3ccccc23)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The InChIKey is FOOUQYVOGXQYPV-WYMLVPIESA-N. The full InChI is InChI=1S/C30H26ClNO3/c1-30(2)17-16-24-28(34-3)15-13-23(29(24)35-30)27(33)14-12-20-18-32(26-11-7-5-9-22(20)26)19-21-8-4-6-10-25(21)31/h4-18H,19H2,1-3H3/b14-12+.
What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
(E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one has a molecular weight of 484.00 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 90670514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).