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

C32H25N5S — CID 137088018

IUPAC1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine
SMILESc1ccc(CNCc2cccc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)nccc6[nH]5)c4c3)c2)cc1
InChIInChI=1S/C32H25N5S/c1-2-6-21(7-3-1)19-33-20-22-8-4-9-23(16-22)24-11-12-28-25(17-24)31(37-36-28)29-18-26-27(35-29)13-14-34-32(26)30-10-5-15-38-30/h1-18,33,35H,19-20H2,(H,36,37)
InChIKeyBAWUAUWMTPBNPX-UHFFFAOYSA-N
MW511.65 g/mol
LogP7.79
Rot. Bonds7

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

1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine (PubChem CID 137088018) has the molecular formula C32H25N5S and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine
PubChem CID137088018
Molecular FormulaC32H25N5S
Molecular Weight511.65 g/mol
Exact Mass511.18
IUPAC Name1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine
SMILESc1ccc(CNCc2cccc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)nccc6[nH]5)c4c3)c2)cc1
InChIInChI=1S/C32H25N5S/c1-2-6-21(7-3-1)19-33-20-22-8-4-9-23(16-22)24-11-12-28-25(17-24)31(37-36-28)29-18-26-27(35-29)13-14-34-32(26)30-10-5-15-38-30/h1-18,33,35H,19-20H2,(H,36,37)
InChIKeyBAWUAUWMTPBNPX-UHFFFAOYSA-N
XLogP7.79
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine?
The IUPAC name of 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine (CID 137088018) is 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine?
The canonical SMILES for 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine is c1ccc(CNCc2cccc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)nccc6[nH]5)c4c3)c2)cc1.
What is the InChIKey of 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine?
The InChIKey is BAWUAUWMTPBNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5S/c1-2-6-21(7-3-1)19-33-20-22-8-4-9-23(16-22)24-11-12-28-25(17-24)31(37-36-28)29-18-26-27(35-29)13-14-34-32(26)30-10-5-15-38-30/h1-18,33,35H,19-20H2,(H,36,37).
What are the key properties of 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine?
1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine has a molecular weight of 511.65 g/mol, XLogP of 7.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine is sourced from PubChem (CID 137088018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).