3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

C26H34N2O4 — CID 145309123

IUPAC3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC[C@H](Cc1ccc2c(c1)CCN2CCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4/c1-19(27-25(30)32-26(2,3)4)17-20-11-12-23-22(18-20)13-15-28(23)14-8-16-31-24(29)21-9-6-5-7-10-21/h5-7,9-12,18-19H,8,13-17H2,1-4H3,(H,27,30)/t19-/m1/s1
InChIKeyQDABBXXCCVQTAN-LJQANCHMSA-N
MW438.57 g/mol
LogP4.75
Rot. Bonds8

About 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 145309123) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
PubChem CID145309123
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESC[C@H](Cc1ccc2c(c1)CCN2CCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4/c1-19(27-25(30)32-26(2,3)4)17-20-11-12-23-22(18-20)13-15-28(23)14-8-16-31-24(29)21-9-6-5-7-10-21/h5-7,9-12,18-19H,8,13-17H2,1-4H3,(H,27,30)/t19-/m1/s1
InChIKeyQDABBXXCCVQTAN-LJQANCHMSA-N
XLogP4.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propyl-2,3-dihydroindol-5-yl)propanoic acid
CID 170881630
3-[5-[(2S)-2-(benzylamino)propyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 71609511
3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70979179
(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
CID 118103243
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900
3-[7-cyano-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 18360864
benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate
CID 16744314
3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309128
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
3-[5-[2-(benzylamino)propanoyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
CID 146157402
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
CID 69227629
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The IUPAC name of 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate (CID 145309123) is 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate.
What is the SMILES notation for 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The canonical SMILES for 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate is C[C@H](Cc1ccc2c(c1)CCN2CCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The InChIKey is QDABBXXCCVQTAN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-19(27-25(30)32-26(2,3)4)17-20-11-12-23-22(18-20)13-15-28(23)14-8-16-31-24(29)21-9-6-5-7-10-21/h5-7,9-12,18-19H,8,13-17H2,1-4H3,(H,27,30)/t19-/m1/s1.
What are the key properties of 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate?
3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 438.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 145309123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).