tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate

C22H27N5O4 — CID 68918447

IUPACtert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate
SMILESCOc1cccc(CCNC(=O)Nc2ccc3c(c2)c(N)nn3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27N5O4/c1-22(2,3)31-21(29)27-18-9-8-15(13-17(18)19(23)26-27)25-20(28)24-11-10-14-6-5-7-16(12-14)30-4/h5-9,12-13H,10-11H2,1-4H3,(H2,23,26)(H2,24,25,28)
InChIKeyBKUZIQAHEIMNFO-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate

tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate (PubChem CID 68918447) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate
PubChem CID68918447
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nametert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate
SMILESCOc1cccc(CCNC(=O)Nc2ccc3c(c2)c(N)nn3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27N5O4/c1-22(2,3)31-21(29)27-18-9-8-15(13-17(18)19(23)26-27)25-20(28)24-11-10-14-6-5-7-16(12-14)30-4/h5-9,12-13H,10-11H2,1-4H3,(H2,23,26)(H2,24,25,28)
InChIKeyBKUZIQAHEIMNFO-UHFFFAOYSA-N
XLogP3.77
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 4999432
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CID 86673951
tert-butyl N-[2-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
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1-(3-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
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1-(2-amino-5-methylphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108901077
1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108900991
2-(4-aminotriazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 112529631
1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
CID 108886567
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
N'-(3,4-dichlorophenyl)-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108948741
1-(2,6-difluorophenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108900965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate (CID 68918447) is tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate is COc1cccc(CCNC(=O)Nc2ccc3c(c2)c(N)nn3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate?
The InChIKey is BKUZIQAHEIMNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-22(2,3)31-21(29)27-18-9-8-15(13-17(18)19(23)26-27)25-20(28)24-11-10-14-6-5-7-16(12-14)30-4/h5-9,12-13H,10-11H2,1-4H3,(H2,23,26)(H2,24,25,28).
What are the key properties of tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate?
tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate is sourced from PubChem (CID 68918447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).