(2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C30H29N5O — CID 146257941

About (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 146257941) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

• Compound Name: (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• PubChem CID: 146257941
• Molecular Formula: C30H29N5O
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.24
• IUPAC Name: (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
• SMILES: O=C1Nc2ccccc2C12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)nc3)n[nH]c2c1
• InChI: InChI=1S/C30H29N5O/c36-29-30(24-6-2-3-7-27(24)32-29)17-25(30)21-10-12-23-26(33-34-28(23)16-21)13-9-20-8-11-22(31-18-20)19-35-14-4-1-5-15-35/h2-3,6-13,16,18,25H,1,4-5,14-15,17,19H2,(H,32,36)(H,33,34)/b13-9+/t25-,30?/m0/s1
• InChIKey: UKLKLYDMCXCYEN-PIHYBXJHSA-N
• XLogP: 5.49
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The IUPAC name of (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 146257941) is (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

What is the SMILES notation for (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The canonical SMILES for (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccccc2C12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)nc3)n[nH]c2c1.

What is the InChIKey of (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

The InChIKey is UKLKLYDMCXCYEN-PIHYBXJHSA-N. The full InChI is InChI=1S/C30H29N5O/c36-29-30(24-6-2-3-7-27(24)32-29)17-25(30)21-10-12-23-26(33-34-28(23)16-21)13-9-20-8-11-22(31-18-20)19-35-14-4-1-5-15-35/h2-3,6-13,16,18,25H,1,4-5,14-15,17,19H2,(H,32,36)(H,33,34)/b13-9+/t25-,30?/m0/s1.

What are the key properties of (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?

(2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 475.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 146257941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).