1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone

C22H22ClNO3 — CID 149274122

IUPAC1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone
SMILESCOCCn1cc(C(=O)CC2COc3ccccc3C2)c2c(Cl)cccc21
InChIInChI=1S/C22H22ClNO3/c1-26-10-9-24-13-17(22-18(23)6-4-7-19(22)24)20(25)12-15-11-16-5-2-3-8-21(16)27-14-15/h2-8,13,15H,9-12,14H2,1H3
InChIKeyXRQSYPWNSHSZGX-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.77
Rot. Bonds6

About 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone

1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone (PubChem CID 149274122) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone
PubChem CID149274122
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone
SMILESCOCCn1cc(C(=O)CC2COc3ccccc3C2)c2c(Cl)cccc21
InChIInChI=1S/C22H22ClNO3/c1-26-10-9-24-13-17(22-18(23)6-4-7-19(22)24)20(25)12-15-11-16-5-2-3-8-21(16)27-14-15/h2-8,13,15H,9-12,14H2,1H3
InChIKeyXRQSYPWNSHSZGX-UHFFFAOYSA-N
XLogP4.77
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone (CID 149274122) is 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone is COCCn1cc(C(=O)CC2COc3ccccc3C2)c2c(Cl)cccc21.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone?
The InChIKey is XRQSYPWNSHSZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-26-10-9-24-13-17(22-18(23)6-4-7-19(22)24)20(25)12-15-11-16-5-2-3-8-21(16)27-14-15/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone?
1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone has a molecular weight of 383.88 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone is sourced from PubChem (CID 149274122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).