2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate

C33H40N2O3 — CID 175987458

IUPAC2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate
SMILESCCN(CC)c1ccc2c(c1)OC1=C(C=CC3N(CCOC(C)=O)c4ccccc4C3(C)C)CCCC1=C2
InChIInChI=1S/C33H40N2O3/c1-6-34(7-2)27-17-15-25-21-26-12-10-11-24(32(26)38-30(25)22-27)16-18-31-33(4,5)28-13-8-9-14-29(28)35(31)19-20-37-23(3)36/h8-9,13-18,21-22,31H,6-7,10-12,19-20H2,1-5H3
InChIKeyQYCNFUJFSLWCEJ-UHFFFAOYSA-N
MW512.69 g/mol
LogP7.03
Rot. Bonds8

About 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate

2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate (PubChem CID 175987458) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate
PubChem CID175987458
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate
SMILESCCN(CC)c1ccc2c(c1)OC1=C(C=CC3N(CCOC(C)=O)c4ccccc4C3(C)C)CCCC1=C2
InChIInChI=1S/C33H40N2O3/c1-6-34(7-2)27-17-15-25-21-26-12-10-11-24(32(26)38-30(25)22-27)16-18-31-33(4,5)28-13-8-9-14-29(28)35(31)19-20-37-23(3)36/h8-9,13-18,21-22,31H,6-7,10-12,19-20H2,1-5H3
InChIKeyQYCNFUJFSLWCEJ-UHFFFAOYSA-N
XLogP7.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate?
The IUPAC name of 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate (CID 175987458) is 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate?
The canonical SMILES for 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate is CCN(CC)c1ccc2c(c1)OC1=C(C=CC3N(CCOC(C)=O)c4ccccc4C3(C)C)CCCC1=C2.
What is the InChIKey of 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate?
The InChIKey is QYCNFUJFSLWCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-6-34(7-2)27-17-15-25-21-26-12-10-11-24(32(26)38-30(25)22-27)16-18-31-33(4,5)28-13-8-9-14-29(28)35(31)19-20-37-23(3)36/h8-9,13-18,21-22,31H,6-7,10-12,19-20H2,1-5H3.
What are the key properties of 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate?
2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate has a molecular weight of 512.69 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[6-(diethylamino)-2,3-dihydro-1H-xanthen-4-yl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]ethyl acetate is sourced from PubChem (CID 175987458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).