1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

C31H24N6S — CID 137116466

IUPAC1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
SMILESc1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)cc1
InChIInChI=1S/C31H24N6S/c1-2-5-20(6-3-1)14-32-15-21-11-23(17-33-16-21)22-8-9-27-25(12-22)31(37-36-27)28-13-24-26(30-7-4-10-38-30)18-34-19-29(24)35-28/h1-13,16-19,32,35H,14-15H2,(H,36,37)
InChIKeyIGFLAGHWOMULLN-UHFFFAOYSA-N
MW512.64 g/mol
LogP7.19
Rot. Bonds7

About 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137116466) has the molecular formula C31H24N6S and a molecular weight of 512.64 g/mol. Its IUPAC name is 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
PubChem CID137116466
Molecular FormulaC31H24N6S
Molecular Weight512.64 g/mol
Exact Mass512.18
IUPAC Name1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
SMILESc1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)cc1
InChIInChI=1S/C31H24N6S/c1-2-5-20(6-3-1)14-32-15-21-11-23(17-33-16-21)22-8-9-27-25(12-22)31(37-36-27)28-13-24-26(30-7-4-10-38-30)18-34-19-29(24)35-28/h1-13,16-19,32,35H,14-15H2,(H,36,37)
InChIKeyIGFLAGHWOMULLN-UHFFFAOYSA-N
XLogP7.19
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The IUPAC name of 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (CID 137116466) is 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)cc1.
What is the InChIKey of 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The InChIKey is IGFLAGHWOMULLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6S/c1-2-5-20(6-3-1)14-32-15-21-11-23(17-33-16-21)22-8-9-27-25(12-22)31(37-36-27)28-13-24-26(30-7-4-10-38-30)18-34-19-29(24)35-28/h1-13,16-19,32,35H,14-15H2,(H,36,37).
What are the key properties of 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 512.64 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137116466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).