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

C28H31NO3 — CID 90670547

IUPAC(E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCCCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C28H31NO3/c1-5-6-7-18-31-26-13-10-22(27-23(26)14-16-28(2,3)32-27)25(30)12-9-20-8-11-24-21(19-20)15-17-29(24)4/h8-17,19H,5-7,18H2,1-4H3/b12-9+
InChIKeyNWKUNMWOCYZGMM-FMIVXFBMSA-N
MW429.56 g/mol
LogP6.83
Rot. Bonds8

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

(E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (PubChem CID 90670547) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
PubChem CID90670547
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCCCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C28H31NO3/c1-5-6-7-18-31-26-13-10-22(27-23(26)14-16-28(2,3)32-27)25(30)12-9-20-8-11-24-21(19-20)15-17-29(24)4/h8-17,19H,5-7,18H2,1-4H3/b12-9+
InChIKeyNWKUNMWOCYZGMM-FMIVXFBMSA-N
XLogP6.83
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (CID 90670547) is (E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is CCCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The InChIKey is NWKUNMWOCYZGMM-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H31NO3/c1-5-6-7-18-31-26-13-10-22(27-23(26)14-16-28(2,3)32-27)25(30)12-9-20-8-11-24-21(19-20)15-17-29(24)4/h8-17,19H,5-7,18H2,1-4H3/b12-9+.
What are the key properties of (E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
(E)-1-(2,2-dimethyl-5-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one has a molecular weight of 429.56 g/mol, XLogP of 6.83, 8 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-pentoxychromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 90670547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).