1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole

C31H30ClN3O4S — CID 142760766

IUPAC1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole
SMILESCOc1cc(OCCN2CCCC2)c2c(c1)c(S(=O)(=O)c1cccc3ccccc13)nn2Cc1cccc(Cl)c1
InChIInChI=1S/C31H30ClN3O4S/c1-38-25-19-27-30(28(20-25)39-17-16-34-14-4-5-15-34)35(21-22-8-6-11-24(32)18-22)33-31(27)40(36,37)29-13-7-10-23-9-2-3-12-26(23)29/h2-3,6-13,18-20H,4-5,14-17,21H2,1H3
InChIKeyCZSGZPKCPRGOOK-UHFFFAOYSA-N
MW576.12 g/mol
LogP6.21
Rot. Bonds9

About 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole

1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole (PubChem CID 142760766) has the molecular formula C31H30ClN3O4S and a molecular weight of 576.12 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole
PubChem CID142760766
Molecular FormulaC31H30ClN3O4S
Molecular Weight576.12 g/mol
Exact Mass575.16
IUPAC Name1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole
SMILESCOc1cc(OCCN2CCCC2)c2c(c1)c(S(=O)(=O)c1cccc3ccccc13)nn2Cc1cccc(Cl)c1
InChIInChI=1S/C31H30ClN3O4S/c1-38-25-19-27-30(28(20-25)39-17-16-34-14-4-5-15-34)35(21-22-8-6-11-24(32)18-22)33-31(27)40(36,37)29-13-7-10-23-9-2-3-12-26(23)29/h2-3,6-13,18-20H,4-5,14-17,21H2,1H3
InChIKeyCZSGZPKCPRGOOK-UHFFFAOYSA-N
XLogP6.21
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine
CID 68680441
1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole
CID 151331368
methyl 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonylindazole-5-carboxylate
CID 58812066
2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine
CID 158689535
1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole
CID 58016741
3-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxypropan-1-amine
CID 68681547
3-naphthalen-1-ylsulfonyl-5-(4-pyrrolidin-1-ylbutoxy)-2H-indazole
CID 68679898
3-naphthalen-1-ylsulfonyl-5-(3-piperidin-1-ylpropoxy)-2H-indazole;hydrochloride
CID 68681311
1-(3-chlorophenyl)-N-ethyl-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 131915599
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 91179241
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole (CID 142760766) is 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole is COc1cc(OCCN2CCCC2)c2c(c1)c(S(=O)(=O)c1cccc3ccccc13)nn2Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole?
The InChIKey is CZSGZPKCPRGOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4S/c1-38-25-19-27-30(28(20-25)39-17-16-34-14-4-5-15-34)35(21-22-8-6-11-24(32)18-22)33-31(27)40(36,37)29-13-7-10-23-9-2-3-12-26(23)29/h2-3,6-13,18-20H,4-5,14-17,21H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole?
1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole has a molecular weight of 576.12 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole is sourced from PubChem (CID 142760766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).