4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one

C27H29BrN4O3 — CID 176975488

IUPAC4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one
SMILESCC1CCCN1C(=O)CN1C(=O)C2(CCC(Oc3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21
InChIInChI=1S/C27H29BrN4O3/c1-17-4-3-13-31(17)24(33)16-32-23-6-2-5-21(28)25(23)27(26(32)34)11-9-19(10-12-27)35-20-7-8-22-18(14-20)15-29-30-22/h2,5-8,14-15,17,19H,3-4,9-13,16H2,1H3,(H,29,30)
InChIKeyANNFLKRZSAWXQO-UHFFFAOYSA-N
MW537.46 g/mol
LogP4.94
Rot. Bonds4

About 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one

4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 176975488) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID176975488
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC Name4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one
SMILESCC1CCCN1C(=O)CN1C(=O)C2(CCC(Oc3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21
InChIInChI=1S/C27H29BrN4O3/c1-17-4-3-13-31(17)24(33)16-32-23-6-2-5-21(28)25(23)27(26(32)34)11-9-19(10-12-27)35-20-7-8-22-18(14-20)15-29-30-22/h2,5-8,14-15,17,19H,3-4,9-13,16H2,1H3,(H,29,30)
InChIKeyANNFLKRZSAWXQO-UHFFFAOYSA-N
XLogP4.94
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one (CID 176975488) is 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one is CC1CCCN1C(=O)CN1C(=O)C2(CCC(Oc3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21.
What is the InChIKey of 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is ANNFLKRZSAWXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-17-4-3-13-31(17)24(33)16-32-23-6-2-5-21(28)25(23)27(26(32)34)11-9-19(10-12-27)35-20-7-8-22-18(14-20)15-29-30-22/h2,5-8,14-15,17,19H,3-4,9-13,16H2,1H3,(H,29,30).
What are the key properties of 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one?
4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 537.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromo-4-(1H-indazol-5-yloxy)-1'-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]spiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 176975488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).