ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate

C29H30N4O3 — CID 139561141

IUPACethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cn(CC3CC3)nc2c1
InChIInChI=1S/C29H30N4O3/c1-2-36-28(34)15-22-7-3-4-9-26(22)31-29(35)23-13-24(21-8-5-6-20(12-21)16-30)25-18-33(17-19-10-11-19)32-27(25)14-23/h3-9,12-14,18-19H,2,10-11,15-17,30H2,1H3,(H,31,35)
InChIKeyZRQJCASOHUFWDJ-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.93
Rot. Bonds9

About ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate (PubChem CID 139561141) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate
PubChem CID139561141
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cn(CC3CC3)nc2c1
InChIInChI=1S/C29H30N4O3/c1-2-36-28(34)15-22-7-3-4-9-26(22)31-29(35)23-13-24(21-8-5-6-20(12-21)16-30)25-18-33(17-19-10-11-19)32-27(25)14-23/h3-9,12-14,18-19H,2,10-11,15-17,30H2,1H3,(H,31,35)
InChIKeyZRQJCASOHUFWDJ-UHFFFAOYSA-N
XLogP4.93
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate (CID 139561141) is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2cn(CC3CC3)nc2c1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate?
The InChIKey is ZRQJCASOHUFWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-2-36-28(34)15-22-7-3-4-9-26(22)31-29(35)23-13-24(21-8-5-6-20(12-21)16-30)25-18-33(17-19-10-11-19)32-27(25)14-23/h3-9,12-14,18-19H,2,10-11,15-17,30H2,1H3,(H,31,35).
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate has a molecular weight of 482.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).