[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate

C20H17ClN2O5 — CID 94099875

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate
SMILESC[C@@H](OC(=O)c1c(Cl)c2ccccc2n1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClN2O5/c1-11(19(24)22-12-7-8-15-16(9-12)27-10-26-15)28-20(25)18-17(21)13-5-3-4-6-14(13)23(18)2/h3-9,11H,10H2,1-2H3,(H,22,24)/t11-/m1/s1
InChIKeyVOLYYUGNBWXAGU-LLVKDONJSA-N
MW400.82 g/mol
LogP3.74
Rot. Bonds4

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate (PubChem CID 94099875) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate
PubChem CID94099875
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate
SMILESC[C@@H](OC(=O)c1c(Cl)c2ccccc2n1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClN2O5/c1-11(19(24)22-12-7-8-15-16(9-12)27-10-26-15)28-20(25)18-17(21)13-5-3-4-6-14(13)23(18)2/h3-9,11H,10H2,1-2H3,(H,22,24)/t11-/m1/s1
InChIKeyVOLYYUGNBWXAGU-LLVKDONJSA-N
XLogP3.74
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate with MolForge

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42897913
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802892
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372567
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2484474
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42968491
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022296
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate (CID 94099875) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate is C[C@@H](OC(=O)c1c(Cl)c2ccccc2n1C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
The InChIKey is VOLYYUGNBWXAGU-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-11(19(24)22-12-7-8-15-16(9-12)27-10-26-15)28-20(25)18-17(21)13-5-3-4-6-14(13)23(18)2/h3-9,11H,10H2,1-2H3,(H,22,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate has a molecular weight of 400.82 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate is sourced from PubChem (CID 94099875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).