1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one

C27H30ClN3O3 — CID 157058657

IUPAC1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
SMILESCc1c(C(=O)CCCOCC2CC2)ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4)C3)cc12
InChIInChI=1S/C27H30ClN3O3/c1-18-23(26(32)3-2-12-34-17-19-4-5-19)10-11-25-24(18)16-31(29-25)15-20-13-30(14-20)27(33)21-6-8-22(28)9-7-21/h6-11,16,19-20H,2-5,12-15,17H2,1H3
InChIKeyABBCXTIXPMEJNZ-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.16
Rot. Bonds10

About 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one

1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one (PubChem CID 157058657) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
PubChem CID157058657
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
SMILESCc1c(C(=O)CCCOCC2CC2)ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4)C3)cc12
InChIInChI=1S/C27H30ClN3O3/c1-18-23(26(32)3-2-12-34-17-19-4-5-19)10-11-25-24(18)16-31(29-25)15-20-13-30(14-20)27(33)21-6-8-22(28)9-7-21/h6-11,16,19-20H,2-5,12-15,17H2,1H3
InChIKeyABBCXTIXPMEJNZ-UHFFFAOYSA-N
XLogP5.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxypentan-1-one
CID 161108495
1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 152999370
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71582294
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 160980692
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
CID 149135934
4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 159622719
1-[4-methyl-2-[[1-[4-(pentafluoro-λ6-sulfanyl)benzoyl]azetidin-3-yl]methyl]indazol-5-yl]-4-(trifluoromethylsulfanyl)butan-1-one
CID 157237939
4-methoxy-1-[4-methyl-2-[[1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]methyl]indazol-5-yl]butan-1-one
CID 162125914
4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride
CID 159556667
2-[[1-[4-(4-chlorophenoxy)benzoyl]azetidin-3-yl]methyl]-N-[(2R)-2-cyclobutyloxypropyl]-4-methylindazole-5-carboxamide
CID 86292791
1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 147241210
4-(cyclopropylmethoxy)-1-[2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]pentan-1-one
CID 148882603

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one?
The IUPAC name of 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one (CID 157058657) is 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one.
What is the SMILES notation for 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one?
The canonical SMILES for 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one is Cc1c(C(=O)CCCOCC2CC2)ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4)C3)cc12.
What is the InChIKey of 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one?
The InChIKey is ABBCXTIXPMEJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-18-23(26(32)3-2-12-34-17-19-4-5-19)10-11-25-24(18)16-31(29-25)15-20-13-30(14-20)27(33)21-6-8-22(28)9-7-21/h6-11,16,19-20H,2-5,12-15,17H2,1H3.
What are the key properties of 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one?
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one has a molecular weight of 480.01 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one is sourced from PubChem (CID 157058657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).