1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone

C30H29N5OS — CID 137086941

About 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone

1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone (PubChem CID 137086941) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone
• PubChem CID: 137086941
• Molecular Formula: C30H29N5OS
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone
• SMILES: C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)c1)c1ccc(C(C)=O)s1
• InChI: InChI=1S/C30H29N5OS/c1-3-24(29-9-8-28(37-29)19(2)36)23-14-27(32-17-23)30-25-13-21(6-7-26(25)33-34-30)22-12-20(15-31-16-22)18-35-10-4-5-11-35/h3,6-9,12-17,32H,4-5,10-11,18H2,1-2H3,(H,33,34)/b24-3+
• InChIKey: PZHURZHUJLCSBU-QHVLENNUSA-N
• XLogP: 6.93
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone (CID 137086941) is 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone is C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)c1)c1ccc(C(C)=O)s1.

What is the InChIKey of 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone?

The InChIKey is PZHURZHUJLCSBU-QHVLENNUSA-N. The full InChI is InChI=1S/C30H29N5OS/c1-3-24(29-9-8-28(37-29)19(2)36)23-14-27(32-17-23)30-25-13-21(6-7-26(25)33-34-30)22-12-20(15-31-16-22)18-35-10-4-5-11-35/h3,6-9,12-17,32H,4-5,10-11,18H2,1-2H3,(H,33,34)/b24-3+.

What are the key properties of 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone?

1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone has a molecular weight of 507.66 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(E)-1-[5-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]prop-1-enyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137086941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).