4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid

C29H24N4O6 — CID 67147554

IUPAC4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid
SMILESCOc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)NC1=CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C29H24N4O6/c1-33-14-20(22-11-16-5-4-9-30-28(16)32-22)19-12-24(37-2)25(13-23(19)33)39-15-26(34)31-21-8-10-38-27-17(21)6-3-7-18(27)29(35)36/h3-9,11-14H,10,15H2,1-2H3,(H,30,32)(H,31,34)(H,35,36)
InChIKeyACBVCGBCVRZOIH-UHFFFAOYSA-N
MW524.53 g/mol
LogP4.36
Rot. Bonds7

About 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid

4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid (PubChem CID 67147554) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid
PubChem CID67147554
Molecular FormulaC29H24N4O6
Molecular Weight524.53 g/mol
Exact Mass524.17
IUPAC Name4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid
SMILESCOc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)NC1=CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C29H24N4O6/c1-33-14-20(22-11-16-5-4-9-30-28(16)32-22)19-12-24(37-2)25(13-23(19)33)39-15-26(34)31-21-8-10-38-27-17(21)6-3-7-18(27)29(35)36/h3-9,11-14H,10,15H2,1-2H3,(H,30,32)(H,31,34)(H,35,36)
InChIKeyACBVCGBCVRZOIH-UHFFFAOYSA-N
XLogP4.36
TPSA127.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid?
The IUPAC name of 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid (CID 67147554) is 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid.
What is the SMILES notation for 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid?
The canonical SMILES for 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid is COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)NC1=CCOc2c(C(=O)O)cccc21.
What is the InChIKey of 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid?
The InChIKey is ACBVCGBCVRZOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6/c1-33-14-20(22-11-16-5-4-9-30-28(16)32-22)19-12-24(37-2)25(13-23(19)33)39-15-26(34)31-21-8-10-38-27-17(21)6-3-7-18(27)29(35)36/h3-9,11-14H,10,15H2,1-2H3,(H,30,32)(H,31,34)(H,35,36).
What are the key properties of 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid?
4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid has a molecular weight of 524.53 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]amino]-2H-chromene-8-carboxylic acid is sourced from PubChem (CID 67147554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).