methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate

C23H28N2O5 — CID 69489898

IUPACmethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cc3ccccc3cc2C[C@H]1C(=O)OC
InChIInChI=1S/C23H28N2O5/c1-6-17(24-22(28)30-23(2,3)4)20(26)25-18-12-15-10-8-7-9-14(15)11-16(18)13-19(25)21(27)29-5/h7-12,17,19H,6,13H2,1-5H3,(H,24,28)/t17-,19-/m0/s1
InChIKeyQTKRYMFGMLKYQE-HKUYNNGSSA-N
MW412.49 g/mol
LogP3.57
Rot. Bonds4

About methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate (PubChem CID 69489898) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate
PubChem CID69489898
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cc3ccccc3cc2C[C@H]1C(=O)OC
InChIInChI=1S/C23H28N2O5/c1-6-17(24-22(28)30-23(2,3)4)20(26)25-18-12-15-10-8-7-9-14(15)11-16(18)13-19(25)21(27)29-5/h7-12,17,19H,6,13H2,1-5H3,(H,24,28)/t17-,19-/m0/s1
InChIKeyQTKRYMFGMLKYQE-HKUYNNGSSA-N
XLogP3.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid
CID 20716548
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]-2,3-dihydroindole-2-carboxylate
CID 22874536
tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 131723066
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 58720123
tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 10982532
tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 57261775
methyl (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10552808
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(2R)-2-[[(3R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 67845012
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 58159037

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate (CID 69489898) is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cc3ccccc3cc2C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate?
The InChIKey is QTKRYMFGMLKYQE-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-6-17(24-22(28)30-23(2,3)4)20(26)25-18-12-15-10-8-7-9-14(15)11-16(18)13-19(25)21(27)29-5/h7-12,17,19H,6,13H2,1-5H3,(H,24,28)/t17-,19-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate?
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate is sourced from PubChem (CID 69489898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).