2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C30H23F2N7O2 — CID 146630922

IUPAC2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3c(F)ccc4cn[nH]c34)c3cc(-c4c(F)ccc5cn[nH]c45)ccc32)C1
InChIInChI=1S/C30H23F2N7O2/c1-2-26(41)39-12-19(13-39)35-25(40)15-38-14-21(28-23(32)7-4-18-11-34-37-30(18)28)20-9-16(5-8-24(20)38)27-22(31)6-3-17-10-33-36-29(17)27/h2-11,14,19H,1,12-13,15H2,(H,33,36)(H,34,37)(H,35,40)
InChIKeyXJQUQKQRERLZOG-UHFFFAOYSA-N
MW551.56 g/mol
LogP4.52
Rot. Bonds6

About 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630922) has the molecular formula C30H23F2N7O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630922
Molecular FormulaC30H23F2N7O2
Molecular Weight551.56 g/mol
Exact Mass551.19
IUPAC Name2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3c(F)ccc4cn[nH]c34)c3cc(-c4c(F)ccc5cn[nH]c45)ccc32)C1
InChIInChI=1S/C30H23F2N7O2/c1-2-26(41)39-12-19(13-39)35-25(40)15-38-14-21(28-23(32)7-4-18-11-34-37-30(18)28)20-9-16(5-8-24(20)38)27-22(31)6-3-17-10-33-36-29(17)27/h2-11,14,19H,1,12-13,15H2,(H,33,36)(H,34,37)(H,35,40)
InChIKeyXJQUQKQRERLZOG-UHFFFAOYSA-N
XLogP4.52
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630922) is 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(-c3c(F)ccc4cn[nH]c34)c3cc(-c4c(F)ccc5cn[nH]c45)ccc32)C1.
What is the InChIKey of 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is XJQUQKQRERLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N7O2/c1-2-26(41)39-12-19(13-39)35-25(40)15-38-14-21(28-23(32)7-4-18-11-34-37-30(18)28)20-9-16(5-8-24(20)38)27-22(31)6-3-17-10-33-36-29(17)27/h2-11,14,19H,1,12-13,15H2,(H,33,36)(H,34,37)(H,35,40).
What are the key properties of 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 551.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(6-fluoro-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).