ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate

C28H29N5O3 — CID 67387289

IUPACethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1
InChIInChI=1S/C28H29N5O3/c1-3-36-28(35)22-6-4-5-20(17-22)21-9-12-24-25(18-21)30-31-26(24)29-27(34)19-7-10-23(11-8-19)33-15-13-32(2)14-16-33/h4-12,17-18H,3,13-16H2,1-2H3,(H2,29,30,31,34)
InChIKeyFPFUFTWOPGCAMU-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.41
Rot. Bonds6

About ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate

ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate (PubChem CID 67387289) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate
PubChem CID67387289
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Nameethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1
InChIInChI=1S/C28H29N5O3/c1-3-36-28(35)22-6-4-5-20(17-22)21-9-12-24-25(18-21)30-31-26(24)29-27(34)19-7-10-23(11-8-19)33-15-13-32(2)14-16-33/h4-12,17-18H,3,13-16H2,1-2H3,(H2,29,30,31,34)
InChIKeyFPFUFTWOPGCAMU-UHFFFAOYSA-N
XLogP4.41
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate?
The IUPAC name of ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate (CID 67387289) is ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate?
The canonical SMILES for ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate is CCOC(=O)c1cccc(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1.
What is the InChIKey of ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate?
The InChIKey is FPFUFTWOPGCAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-36-28(35)22-6-4-5-20(17-22)21-9-12-24-25(18-21)30-31-26(24)29-27(34)19-7-10-23(11-8-19)33-15-13-32(2)14-16-33/h4-12,17-18H,3,13-16H2,1-2H3,(H2,29,30,31,34).
What are the key properties of ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate?
ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate has a molecular weight of 483.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoate is sourced from PubChem (CID 67387289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).