4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide

C31H34N6O — CID 177353626

IUPAC4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCC(c1cc2c(-c3ccc4[nH]ncc4c3)ccnc2n1C)N1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
InChIInChI=1S/C31H34N6O/c1-20(37-15-12-22(13-16-37)21-5-7-23(8-6-21)31(38)35(2)3)29-18-27-26(11-14-32-30(27)36(29)4)24-9-10-28-25(17-24)19-33-34-28/h5-11,14,17-20,22H,12-13,15-16H2,1-4H3,(H,33,34)
InChIKeyOIHHYDCJJCLEGY-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.76
Rot. Bonds5

About 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353626) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID177353626
Molecular FormulaC31H34N6O
Molecular Weight506.65 g/mol
Exact Mass506.28
IUPAC Name4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCC(c1cc2c(-c3ccc4[nH]ncc4c3)ccnc2n1C)N1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
InChIInChI=1S/C31H34N6O/c1-20(37-15-12-22(13-16-37)21-5-7-23(8-6-21)31(38)35(2)3)29-18-27-26(11-14-32-30(27)36(29)4)24-9-10-28-25(17-24)19-33-34-28/h5-11,14,17-20,22H,12-13,15-16H2,1-4H3,(H,33,34)
InChIKeyOIHHYDCJJCLEGY-UHFFFAOYSA-N
XLogP5.76
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177353626) is 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide is CC(c1cc2c(-c3ccc4[nH]ncc4c3)ccnc2n1C)N1CCC(c2ccc(C(=O)N(C)C)cc2)CC1.
What is the InChIKey of 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is OIHHYDCJJCLEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O/c1-20(37-15-12-22(13-16-37)21-5-7-23(8-6-21)31(38)35(2)3)29-18-27-26(11-14-32-30(27)36(29)4)24-9-10-28-25(17-24)19-33-34-28/h5-11,14,17-20,22H,12-13,15-16H2,1-4H3,(H,33,34).
What are the key properties of 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide?
4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 506.65 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).