5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole

C29H29N5S — CID 137087439

IUPAC5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole
SMILESC/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)c1)c1cccs1
InChIInChI=1S/C29H29N5S/c1-2-24(28-7-6-12-35-28)23-15-27(31-18-23)29-25-14-21(8-9-26(25)32-33-29)22-13-20(16-30-17-22)19-34-10-4-3-5-11-34/h2,6-9,12-18,31H,3-5,10-11,19H2,1H3,(H,32,33)/b24-2+
InChIKeyLQRSCJDTMOEGEY-UUOXPBRJSA-N
MW479.65 g/mol
LogP7.12
Rot. Bonds6

About 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole (PubChem CID 137087439) has the molecular formula C29H29N5S and a molecular weight of 479.65 g/mol. Its IUPAC name is 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole
PubChem CID137087439
Molecular FormulaC29H29N5S
Molecular Weight479.65 g/mol
Exact Mass479.21
IUPAC Name5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole
SMILESC/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)c1)c1cccs1
InChIInChI=1S/C29H29N5S/c1-2-24(28-7-6-12-35-28)23-15-27(31-18-23)29-25-14-21(8-9-26(25)32-33-29)22-13-20(16-30-17-22)19-34-10-4-3-5-11-34/h2,6-9,12-18,31H,3-5,10-11,19H2,1H3,(H,32,33)/b24-2+
InChIKeyLQRSCJDTMOEGEY-UUOXPBRJSA-N
XLogP7.12
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole?
The IUPAC name of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole (CID 137087439) is 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole.
What is the SMILES notation for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole?
The canonical SMILES for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole is C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)c1)c1cccs1.
What is the InChIKey of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole?
The InChIKey is LQRSCJDTMOEGEY-UUOXPBRJSA-N. The full InChI is InChI=1S/C29H29N5S/c1-2-24(28-7-6-12-35-28)23-15-27(31-18-23)29-25-14-21(8-9-26(25)32-33-29)22-13-20(16-30-17-22)19-34-10-4-3-5-11-34/h2,6-9,12-18,31H,3-5,10-11,19H2,1H3,(H,32,33)/b24-2+.
What are the key properties of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole?
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole has a molecular weight of 479.65 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-[4-[(E)-1-thiophen-2-ylprop-1-enyl]-1H-pyrrol-2-yl]-1H-indazole is sourced from PubChem (CID 137087439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).