methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate

C31H29N3O6 — CID 91615584

IUPACmethyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
InChIInChI=1S/C31H29N3O6/c1-37-27-14-18(15-28(38-2)29(27)39-3)25-16-22(21-10-6-8-12-24(21)33-25)30(35)34-26(31(36)40-4)13-19-17-32-23-11-7-5-9-20(19)23/h5-12,14-17,26,32H,13H2,1-4H3,(H,34,35)
InChIKeyBDUNSLHTHGNDOV-UHFFFAOYSA-N
MW539.59 g/mol
LogP4.92
Rot. Bonds9

About methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate (PubChem CID 91615584) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate
PubChem CID91615584
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12
InChIInChI=1S/C31H29N3O6/c1-37-27-14-18(15-28(38-2)29(27)39-3)25-16-22(21-10-6-8-12-24(21)33-25)30(35)34-26(31(36)40-4)13-19-17-32-23-11-7-5-9-20(19)23/h5-12,14-17,26,32H,13H2,1-4H3,(H,34,35)
InChIKeyBDUNSLHTHGNDOV-UHFFFAOYSA-N
XLogP4.92
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid
CID 69110704
N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 29198652
N-[(2S)-1-aminopropan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 120506277
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
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 10620877
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 5276821

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate (CID 91615584) is methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate?
The InChIKey is BDUNSLHTHGNDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-37-27-14-18(15-28(38-2)29(27)39-3)25-16-22(21-10-6-8-12-24(21)33-25)30(35)34-26(31(36)40-4)13-19-17-32-23-11-7-5-9-20(19)23/h5-12,14-17,26,32H,13H2,1-4H3,(H,34,35).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate has a molecular weight of 539.59 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate is sourced from PubChem (CID 91615584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).