(E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one

C27H29NO3 — CID 90670548

IUPAC(E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCC(C)COc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C27H29NO3/c1-18(2)17-30-25-11-8-21(26-22(25)12-14-27(3,4)31-26)24(29)10-7-19-6-9-23-20(16-19)13-15-28(23)5/h6-16,18H,17H2,1-5H3/b10-7+
InChIKeyDMFNHQZHRIAALY-JXMROGBWSA-N
MW415.53 g/mol
LogP6.29
Rot. Bonds6

About (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one

(E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one (PubChem CID 90670548) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one
PubChem CID90670548
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCC(C)COc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C27H29NO3/c1-18(2)17-30-25-11-8-21(26-22(25)12-14-27(3,4)31-26)24(29)10-7-19-6-9-23-20(16-19)13-15-28(23)5/h6-16,18H,17H2,1-5H3/b10-7+
InChIKeyDMFNHQZHRIAALY-JXMROGBWSA-N
XLogP6.29
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.29
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one (CID 90670548) is (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one is CC(C)COc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one?
The InChIKey is DMFNHQZHRIAALY-JXMROGBWSA-N. The full InChI is InChI=1S/C27H29NO3/c1-18(2)17-30-25-11-8-21(26-22(25)12-14-27(3,4)31-26)24(29)10-7-19-6-9-23-20(16-19)13-15-28(23)5/h6-16,18H,17H2,1-5H3/b10-7+.
What are the key properties of (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one?
(E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one has a molecular weight of 415.53 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,2-dimethyl-5-(2-methylpropoxy)chromen-8-yl]-3-(1-methylindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 90670548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).