2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide

C27H20N6O — CID 137113931

IUPAC2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H20N6O/c34-26(10-17-4-2-1-3-5-17)30-21-11-19(14-29-16-21)18-6-7-24-22(12-18)27(33-32-24)25-13-20-15-28-9-8-23(20)31-25/h1-9,11-16,31H,10H2,(H,30,34)(H,32,33)
InChIKeyNXSGRMYAOVMFNB-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.35
Rot. Bonds5

About 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide

2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide (PubChem CID 137113931) has the molecular formula C27H20N6O and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide
PubChem CID137113931
Molecular FormulaC27H20N6O
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC Name2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H20N6O/c34-26(10-17-4-2-1-3-5-17)30-21-11-19(14-29-16-21)18-6-7-24-22(12-18)27(33-32-24)25-13-20-15-28-9-8-23(20)31-25/h1-9,11-16,31H,10H2,(H,30,34)(H,32,33)
InChIKeyNXSGRMYAOVMFNB-UHFFFAOYSA-N
XLogP5.35
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide (CID 137113931) is 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide is O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1.
What is the InChIKey of 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The InChIKey is NXSGRMYAOVMFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O/c34-26(10-17-4-2-1-3-5-17)30-21-11-19(14-29-16-21)18-6-7-24-22(12-18)27(33-32-24)25-13-20-15-28-9-8-23(20)31-25/h1-9,11-16,31H,10H2,(H,30,34)(H,32,33).
What are the key properties of 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide?
2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide has a molecular weight of 444.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137113931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).