(1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate

C22H29N3O4 — CID 87439218

IUPAC(1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate
SMILES[2H]CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2c[nH]c3ccccc23)C2CC2)C1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)24-10-11-28-19(14-24)20(26)25(16-8-9-16)13-15-12-23-18-7-5-4-6-17(15)18/h4-7,12,16,19,23H,8-11,13-14H2,1-3H3/i1D
InChIKeyNMGXKPRBTDVJGS-MICDWDOJSA-N
MW400.50 g/mol
LogP3.29
Rot. Bonds4

About (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate

(1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate (PubChem CID 87439218) has the molecular formula C22H29N3O4 and a molecular weight of 400.50 g/mol. Its IUPAC name is (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Name(1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate
PubChem CID87439218
Molecular FormulaC22H29N3O4
Molecular Weight400.50 g/mol
Exact Mass400.22
IUPAC Name(1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate
SMILES[2H]CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2c[nH]c3ccccc23)C2CC2)C1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)24-10-11-28-19(14-24)20(26)25(16-8-9-16)13-15-12-23-18-7-5-4-6-17(15)18/h4-7,12,16,19,23H,8-11,13-14H2,1-3H3/i1D
InChIKeyNMGXKPRBTDVJGS-MICDWDOJSA-N
XLogP3.29
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid
CID 126583328
(1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 87439166
tert-butyl (2R)-2-[[7-cyano-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494407
tert-butyl (2R)-2-[[2-bromo-4-hydroxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 126583389
tert-butyl (2R)-2-[cyclopropyl-[[1-[3-(methoxycarbonylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494795
tert-butyl (2R)-2-[cyclopropyl-[[3-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494882
tert-butyl (2R)-2-[[3-benzyl-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494867
tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494183
tert-butyl (2R)-2-[[4-chloro-5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494555
tert-butyl (2R)-2-[cyclopropyl-[[5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494410
tert-butyl 2-[[1-(2-aminoethyl)-3-chloroindol-6-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
CID 59494528
tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494863

Frequently Asked Questions

What is the IUPAC name of (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate?
The IUPAC name of (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate (CID 87439218) is (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate?
The canonical SMILES for (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate is [2H]CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2c[nH]c3ccccc23)C2CC2)C1.
What is the InChIKey of (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate?
The InChIKey is NMGXKPRBTDVJGS-MICDWDOJSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)24-10-11-28-19(14-24)20(26)25(16-8-9-16)13-15-12-23-18-7-5-4-6-17(15)18/h4-7,12,16,19,23H,8-11,13-14H2,1-3H3/i1D.
What are the key properties of (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate?
(1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuterio-2-methylpropan-2-yl) 2-[cyclopropyl(1H-indol-3-ylmethyl)carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 87439218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).