[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate

C22H26ClNO3 — CID 42901597

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)N1CCc2ccccc21
InChIInChI=1S/C22H26ClNO3/c1-14(19(25)24-7-6-17-4-2-3-5-18(17)24)27-20(26)21-9-15-8-16(10-21)12-22(23,11-15)13-21/h2-5,14-16H,6-13H2,1H3
InChIKeyVZKWFPCDXCQDFS-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.09
Rot. Bonds3

About [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate (PubChem CID 42901597) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
PubChem CID42901597
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)N1CCc2ccccc21
InChIInChI=1S/C22H26ClNO3/c1-14(19(25)24-7-6-17-4-2-3-5-18(17)24)27-20(26)21-9-15-8-16(10-21)12-22(23,11-15)13-21/h2-5,14-16H,6-13H2,1H3
InChIKeyVZKWFPCDXCQDFS-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 124839053
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24650025
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2371875
(2R)-2-(2-chlorophenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7425461
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901596
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
CID 42885164
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3451101
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate (CID 42901597) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The InChIKey is VZKWFPCDXCQDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-14(19(25)24-7-6-17-4-2-3-5-18(17)24)27-20(26)21-9-15-8-16(10-21)12-22(23,11-15)13-21/h2-5,14-16H,6-13H2,1H3.
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 42901597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).