1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate

C28H31N3O4 — CID 170048177

IUPAC1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate
SMILESCOCC(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cnn(C)c2c1
InChIInChI=1S/C28H31N3O4/c1-19(17-33-3)35-28(32)14-23-8-4-5-10-27(23)34-18-21-12-24(22-9-6-7-20(11-22)15-29)25-16-30-31(2)26(25)13-21/h4-13,16,19H,14-15,17-18,29H2,1-3H3
InChIKeyPVBJWBHHVGVRSX-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.40
Rot. Bonds10

About 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate

1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate (PubChem CID 170048177) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate
PubChem CID170048177
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate
SMILESCOCC(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cnn(C)c2c1
InChIInChI=1S/C28H31N3O4/c1-19(17-33-3)35-28(32)14-23-8-4-5-10-27(23)34-18-21-12-24(22-9-6-7-20(11-22)15-29)25-16-30-31(2)26(25)13-21/h4-13,16,19H,14-15,17-18,29H2,1-3H3
InChIKeyPVBJWBHHVGVRSX-UHFFFAOYSA-N
XLogP4.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146249702
2-[2-[[4-[3-[amino-[2-[[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indazol-1-yl]methyl]cyclopropyl]methyl]-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139576306
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 146249591
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561576
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271
2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetic acid
CID 139560373
ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate
CID 153350205
methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate
CID 153350620
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate
CID 166658021
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate
CID 170059566
1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170045870
1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 166658104

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate?
The IUPAC name of 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate (CID 170048177) is 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate is COCC(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cnn(C)c2c1.
What is the InChIKey of 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate?
The InChIKey is PVBJWBHHVGVRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19(17-33-3)35-28(32)14-23-8-4-5-10-27(23)34-18-21-12-24(22-9-6-7-20(11-22)15-29)25-16-30-31(2)26(25)13-21/h4-13,16,19H,14-15,17-18,29H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate?
1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate has a molecular weight of 473.57 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170048177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).