(3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one

C27H34ClF2N5O — CID 168947623

IUPAC(3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one
SMILESC[C@@H](CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12)CC1=NNNN1
InChIInChI=1S/C27H34ClF2N5O/c1-18(14-25-31-33-34-32-25)13-24(36)26-21-15-20(28)11-12-22(21)35(2)23(26)10-8-6-4-3-5-7-9-19-16-27(29,30)17-19/h11-12,15,18-19,33-34H,3-6,8,10,13-14,16-17H2,1-2H3,(H,31,32)/t18-/m0/s1
InChIKeyXEDOUTQXKCZMCY-SFHVURJKSA-N
MW518.05 g/mol
LogP5.90
Rot. Bonds11

About (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one

(3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one (PubChem CID 168947623) has the molecular formula C27H34ClF2N5O and a molecular weight of 518.05 g/mol. Its IUPAC name is (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one
PubChem CID168947623
Molecular FormulaC27H34ClF2N5O
Molecular Weight518.05 g/mol
Exact Mass517.24
IUPAC Name(3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one
SMILESC[C@@H](CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12)CC1=NNNN1
InChIInChI=1S/C27H34ClF2N5O/c1-18(14-25-31-33-34-32-25)13-24(36)26-21-15-20(28)11-12-22(21)35(2)23(26)10-8-6-4-3-5-7-9-19-16-27(29,30)17-19/h11-12,15,18-19,33-34H,3-6,8,10,13-14,16-17H2,1-2H3,(H,31,32)/t18-/m0/s1
InChIKeyXEDOUTQXKCZMCY-SFHVURJKSA-N
XLogP5.90
TPSA70.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one with MolForge

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Related Compounds

5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947669
(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947149
5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947360
(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947343
5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947096
(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947289
(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600359
5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588266
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
CID 134384450
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
1-[5-bromo-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trifluoroethanone;ethane
CID 168947673

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one?
The IUPAC name of (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one (CID 168947623) is (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one?
The canonical SMILES for (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one is C[C@@H](CC(=O)c1c(CCCCCCC#CC2CC(F)(F)C2)n(C)c2ccc(Cl)cc12)CC1=NNNN1.
What is the InChIKey of (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one?
The InChIKey is XEDOUTQXKCZMCY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34ClF2N5O/c1-18(14-25-31-33-34-32-25)13-24(36)26-21-15-20(28)11-12-22(21)35(2)23(26)10-8-6-4-3-5-7-9-19-16-27(29,30)17-19/h11-12,15,18-19,33-34H,3-6,8,10,13-14,16-17H2,1-2H3,(H,31,32)/t18-/m0/s1.
What are the key properties of (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one?
(3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one has a molecular weight of 518.05 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-4-(2,3-dihydro-1H-tetrazol-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 168947623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).