(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid

C30H27N3O6 — CID 69110704

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid
SMILESCOc1cc(-c2cc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C30H27N3O6/c1-37-26-13-17(14-27(38-2)28(26)39-3)24-15-21(20-9-5-7-11-23(20)32-24)29(34)33-25(30(35)36)12-18-16-31-22-10-6-4-8-19(18)22/h4-11,13-16,25,31H,12H2,1-3H3,(H,33,34)(H,35,36)/t25-/m1/s1
InChIKeyVZNPTNMAMBYGBU-RUZDIDTESA-N
MW525.56 g/mol
LogP4.83
Rot. Bonds9

About (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid (PubChem CID 69110704) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid
PubChem CID69110704
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid
SMILESCOc1cc(-c2cc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C30H27N3O6/c1-37-26-13-17(14-27(38-2)28(26)39-3)24-15-21(20-9-5-7-11-23(20)32-24)29(34)33-25(30(35)36)12-18-16-31-22-10-6-4-8-19(18)22/h4-11,13-16,25,31H,12H2,1-3H3,(H,33,34)(H,35,36)/t25-/m1/s1
InChIKeyVZNPTNMAMBYGBU-RUZDIDTESA-N
XLogP4.83
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate
CID 91615584
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 29198652
6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 58831981
N-[(2S)-1-aminopropan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 120506277
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
N-(3-methylbutyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 35139214
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
N-[1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 46098159
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 92821447
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
2-(3-ethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-methoxyquinoline-4-carboxamide
CID 58832071

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid (CID 69110704) is (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid is COc1cc(-c2cc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid?
The InChIKey is VZNPTNMAMBYGBU-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27N3O6/c1-37-26-13-17(14-27(38-2)28(26)39-3)24-15-21(20-9-5-7-11-23(20)32-24)29(34)33-25(30(35)36)12-18-16-31-22-10-6-4-8-19(18)22/h4-11,13-16,25,31H,12H2,1-3H3,(H,33,34)(H,35,36)/t25-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid has a molecular weight of 525.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 69110704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).