3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one

C31H29N5O2 — CID 155461094

IUPAC3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(C(C)(C)O)c3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)c2cc[nH]c(=O)c21
InChIInChI=1S/C31H29N5O2/c1-30(2,38)24-17-20(23-19-35(4)28-21(23)11-15-34-29(28)37)18-25-22(24)12-16-36(25)31(3,26-9-5-7-13-32-26)27-10-6-8-14-33-27/h5-19,38H,1-4H3,(H,34,37)
InChIKeyNWFSSABGWKHOTN-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.32
Rot. Bonds5

About 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one

3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 155461094) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID155461094
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC Name3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(C(C)(C)O)c3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)c2cc[nH]c(=O)c21
InChIInChI=1S/C31H29N5O2/c1-30(2,38)24-17-20(23-19-35(4)28-21(23)11-15-34-29(28)37)18-25-22(24)12-16-36(25)31(3,26-9-5-7-13-32-26)27-10-6-8-14-33-27/h5-19,38H,1-4H3,(H,34,37)
InChIKeyNWFSSABGWKHOTN-UHFFFAOYSA-N
XLogP5.32
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (CID 155461094) is 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(C(C)(C)O)c3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)c2cc[nH]c(=O)c21.
What is the InChIKey of 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is NWFSSABGWKHOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-30(2,38)24-17-20(23-19-35(4)28-21(23)11-15-34-29(28)37)18-25-22(24)12-16-36(25)31(3,26-9-5-7-13-32-26)27-10-6-8-14-33-27/h5-19,38H,1-4H3,(H,34,37).
What are the key properties of 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 503.61 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-dipyridin-2-ylethyl)-4-(2-hydroxypropan-2-yl)indol-6-yl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 155461094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).