methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate

C24H31N3O3 — CID 56645782

IUPACmethyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1CCc2cc(C[C@@H](C)N[C@H](C)c3ccccc3)cc(C(N)=O)c21
InChIInChI=1S/C24H31N3O3/c1-16(26-17(2)19-7-5-4-6-8-19)13-18-14-20-9-11-27(12-10-22(28)30-3)23(20)21(15-18)24(25)29/h4-8,14-17,26H,9-13H2,1-3H3,(H2,25,29)/t16-,17-/m1/s1
InChIKeyBUICLBHGUGLWAS-IAGOWNOFSA-N
MW409.53 g/mol
LogP2.99
Rot. Bonds9

About methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate

methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate (PubChem CID 56645782) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate
PubChem CID56645782
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namemethyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1CCc2cc(C[C@@H](C)N[C@H](C)c3ccccc3)cc(C(N)=O)c21
InChIInChI=1S/C24H31N3O3/c1-16(26-17(2)19-7-5-4-6-8-19)13-18-14-20-9-11-27(12-10-22(28)30-3)23(20)21(15-18)24(25)29/h4-8,14-17,26H,9-13H2,1-3H3,(H2,25,29)/t16-,17-/m1/s1
InChIKeyBUICLBHGUGLWAS-IAGOWNOFSA-N
XLogP2.99
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate with MolForge

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Related Compounds

(2S)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648349
N-(2,6-diethylphenyl)-2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetamide
CID 1631473
6-Methyl-2-phenyl-3-(pyrrolidinylmethyl)quinolin-4-ol
CID 730813
2-[(3-methylbenzoyl)amino]-N-prop-2-enylbenzamide
CID 2174275
N-(2,4-Dimethylphenyl)-3-(4-methylphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16022340
N-[(1-Benzoyl-2,3-dihydro-1H-indol-5-YL)methyl]-4-(diethylamino)benzamide
CID 16033075
N-[(1-Benzoyl-2,3-dihydro-1H-indol-5-YL)methyl]-4-(dimethylamino)benzamide
CID 16033096
3-(Dimethylamino)-N-[(1-propanoyl-2,3-dihydro-1H-indol-5-YL)methyl]benzamide
CID 16033275
4-Methyl-N-{[1-(4-methylbenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}benzamide
CID 16033313
2-(4-fluorophenyl)-N~1~-{[1-(3-methylbenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}acetamide
CID 16033321
2-[[(3S)-oxolan-3-yl]amino]-5-(4-propan-2-ylphenyl)benzamide
CID 145950771
2-(Oxan-4-ylamino)-5-(4-propan-2-ylphenyl)benzamide
CID 145953435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate?
The IUPAC name of methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate (CID 56645782) is methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate?
The canonical SMILES for methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate is COC(=O)CCN1CCc2cc(C[C@@H](C)N[C@H](C)c3ccccc3)cc(C(N)=O)c21.
What is the InChIKey of methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate?
The InChIKey is BUICLBHGUGLWAS-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16(26-17(2)19-7-5-4-6-8-19)13-18-14-20-9-11-27(12-10-22(28)30-3)23(20)21(15-18)24(25)29/h4-8,14-17,26H,9-13H2,1-3H3,(H2,25,29)/t16-,17-/m1/s1.
What are the key properties of methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate?
methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate has a molecular weight of 409.53 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-carbamoyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]-2,3-dihydroindol-1-yl]propanoate is sourced from PubChem (CID 56645782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).