3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole

C27H32ClN3O2 — CID 175952305

IUPAC3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole
SMILESCC1=C(CN2CCCCC2)COc2cc(OCc3ccc4c(c3)c(Cl)nn4C(C)C)ccc21
InChIInChI=1S/C27H32ClN3O2/c1-18(2)31-25-10-7-20(13-24(25)27(28)29-31)16-32-22-8-9-23-19(3)21(17-33-26(23)14-22)15-30-11-5-4-6-12-30/h7-10,13-14,18H,4-6,11-12,15-17H2,1-3H3
InChIKeyGYINWIDSXHQBBC-UHFFFAOYSA-N
MW466.03 g/mol
LogP6.50
Rot. Bonds6

About 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole

3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole (PubChem CID 175952305) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole.

Molecular Properties

Compound Name3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole
PubChem CID175952305
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole
SMILESCC1=C(CN2CCCCC2)COc2cc(OCc3ccc4c(c3)c(Cl)nn4C(C)C)ccc21
InChIInChI=1S/C27H32ClN3O2/c1-18(2)31-25-10-7-20(13-24(25)27(28)29-31)16-32-22-8-9-23-19(3)21(17-33-26(23)14-22)15-30-11-5-4-6-12-30/h7-10,13-14,18H,4-6,11-12,15-17H2,1-3H3
InChIKeyGYINWIDSXHQBBC-UHFFFAOYSA-N
XLogP6.50
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 78322579
3-chloro-5-[(5-methyl-7,8-dihydronaphthalen-2-yl)oxymethyl]-1-propan-2-ylindazole
CID 142721259
3-chloro-5-(naphthalen-2-yloxymethyl)-1-propan-2-ylindazole
CID 142721250
potassium 3-chloro-5-[(5-chloro-7,8-dihydro-6H-naphthalen-6-id-2-yl)oxymethyl]-1-propan-2-ylindazole
CID 175815987
ethyl 1-[[1-chloro-6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]-3-fluoropiperidine-3-carboxylate
CID 90355970
ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate
CID 164580273
6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalene-2-carbaldehyde
CID 90356371
ethyl 1-[[7-[(3-chloro-1-propylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 164580260
ethyl 2-[[6-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]naphthalen-2-yl]methyl-methylamino]acetate
CID 90356253
1-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]propan-2-ol
CID 174255619
2-(3-chloro-1-propan-2-ylindazol-5-yl)ethanol
CID 175518808
ethyl 1-[[7-[1-(3-chloro-2H-indazol-5-yl)-2-methylpropoxy]-4-methyl-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 175261206

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole?
The IUPAC name of 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole (CID 175952305) is 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole.
What is the SMILES notation for 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole?
The canonical SMILES for 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole is CC1=C(CN2CCCCC2)COc2cc(OCc3ccc4c(c3)c(Cl)nn4C(C)C)ccc21.
What is the InChIKey of 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole?
The InChIKey is GYINWIDSXHQBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-18(2)31-25-10-7-20(13-24(25)27(28)29-31)16-32-22-8-9-23-19(3)21(17-33-26(23)14-22)15-30-11-5-4-6-12-30/h7-10,13-14,18H,4-6,11-12,15-17H2,1-3H3.
What are the key properties of 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole?
3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole has a molecular weight of 466.03 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-methyl-3-(piperidin-1-ylmethyl)-2H-chromen-7-yl]oxymethyl]-1-propan-2-ylindazole is sourced from PubChem (CID 175952305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).