[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate

C21H19BrN2O4 — CID 97185800

IUPAC[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
SMILESC[C@@H](OC(=O)c1[nH]c2ccccc2c1Br)C(=O)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C21H19BrN2O4/c1-12(20(25)24-16-10-11-27-17-9-5-3-6-13(16)17)28-21(26)19-18(22)14-7-2-4-8-15(14)23-19/h2-9,12,16,23H,10-11H2,1H3,(H,24,25)/t12-,16-/m1/s1
InChIKeyJBMUVXNFUQWZNR-MLGOLLRUSA-N
MW443.30 g/mol
LogP4.12
Rot. Bonds4

About [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate

[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate (PubChem CID 97185800) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
PubChem CID97185800
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
SMILESC[C@@H](OC(=O)c1[nH]c2ccccc2c1Br)C(=O)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C21H19BrN2O4/c1-12(20(25)24-16-10-11-27-17-9-5-3-6-13(16)17)28-21(26)19-18(22)14-7-2-4-8-15(14)23-19/h2-9,12,16,23H,10-11H2,1H3,(H,24,25)/t12-,16-/m1/s1
InChIKeyJBMUVXNFUQWZNR-MLGOLLRUSA-N
XLogP4.12
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442437
[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 30442448
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55526351
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-1H-indole-2-carboxamide
CID 47048118
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55524308
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 55569612
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 55523858
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55540515
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-phenylphenoxy)propanamide
CID 46421464

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The IUPAC name of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate (CID 97185800) is [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate is C[C@@H](OC(=O)c1[nH]c2ccccc2c1Br)C(=O)N[C@@H]1CCOc2ccccc21.
What is the InChIKey of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
The InChIKey is JBMUVXNFUQWZNR-MLGOLLRUSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-12(20(25)24-16-10-11-27-17-9-5-3-6-13(16)17)28-21(26)19-18(22)14-7-2-4-8-15(14)23-19/h2-9,12,16,23H,10-11H2,1H3,(H,24,25)/t12-,16-/m1/s1.
What are the key properties of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate?
[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate has a molecular weight of 443.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate is sourced from PubChem (CID 97185800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).