(E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one

C26H27NO3 — CID 90670545

IUPAC(E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C26H27NO3/c1-5-16-29-24-11-8-20(25-21(24)12-14-26(2,3)30-25)23(28)10-7-18-6-9-22-19(17-18)13-15-27(22)4/h6-15,17H,5,16H2,1-4H3/b10-7+
InChIKeyHFDKOBMPUURHRN-JXMROGBWSA-N
MW401.51 g/mol
LogP6.05
Rot. Bonds6

About (E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one

(E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (PubChem CID 90670545) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
PubChem CID90670545
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C26H27NO3/c1-5-16-29-24-11-8-20(25-21(24)12-14-26(2,3)30-25)23(28)10-7-18-6-9-22-19(17-18)13-15-27(22)4/h6-15,17H,5,16H2,1-4H3/b10-7+
InChIKeyHFDKOBMPUURHRN-JXMROGBWSA-N
XLogP6.05
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.05
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-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (CID 90670545) is (E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is CCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The InChIKey is HFDKOBMPUURHRN-JXMROGBWSA-N. The full InChI is InChI=1S/C26H27NO3/c1-5-16-29-24-11-8-20(25-21(24)12-14-26(2,3)30-25)23(28)10-7-18-6-9-22-19(17-18)13-15-27(22)4/h6-15,17H,5,16H2,1-4H3/b10-7+.
What are the key properties of (E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
(E)-1-(2,2-dimethyl-5-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one has a molecular weight of 401.51 g/mol, XLogP of 6.05, 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-propoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 90670545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).