5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C29H28FN5O4S — CID 146350109

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C29H28FN5O4S/c1-15(2)24-25(27(29(36)37)34-26(24)20-12-17(30)13-23-18(20)4-8-31-23)19-5-9-32-28-21(19)14-22(33-28)16-6-10-35(11-7-16)40(3,38)39/h4-6,8-9,12-15,31,34H,7,10-11H2,1-3H3,(H,32,33)(H,36,37)
InChIKeyFEBATWFSBXMGOD-UHFFFAOYSA-N
MW561.64 g/mol
LogP5.72
Rot. Bonds6

About 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350109) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350109
Molecular FormulaC29H28FN5O4S
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C29H28FN5O4S/c1-15(2)24-25(27(29(36)37)34-26(24)20-12-17(30)13-23-18(20)4-8-31-23)19-5-9-32-28-21(19)14-22(33-28)16-6-10-35(11-7-16)40(3,38)39/h4-6,8-9,12-15,31,34H,7,10-11H2,1-3H3,(H,32,33)(H,36,37)
InChIKeyFEBATWFSBXMGOD-UHFFFAOYSA-N
XLogP5.72
TPSA134.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350109) is 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FEBATWFSBXMGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-15(2)24-25(27(29(36)37)34-26(24)20-12-17(30)13-23-18(20)4-8-31-23)19-5-9-32-28-21(19)14-22(33-28)16-6-10-35(11-7-16)40(3,38)39/h4-6,8-9,12-15,31,34H,7,10-11H2,1-3H3,(H,32,33)(H,36,37).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).