4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

C28H29F2N3O3 — CID 172551332

IUPAC4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCOc1cc(C)c2c(ccn2C(=O)O)c1CN1CCC2(CCC(F)(F)C2)CC1c1ccc(C#N)cc1
InChIInChI=1S/C28H29F2N3O3/c1-18-13-24(36-2)22(21-7-11-33(25(18)21)26(34)35)16-32-12-10-27(8-9-28(29,30)17-27)14-23(32)20-5-3-19(15-31)4-6-20/h3-7,11,13,23H,8-10,12,14,16-17H2,1-2H3,(H,34,35)
InChIKeySEUOJESXIFWUJQ-UHFFFAOYSA-N
MW493.55 g/mol
LogP6.50
Rot. Bonds4

About 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid

4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (PubChem CID 172551332) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
PubChem CID172551332
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Name4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
SMILESCOc1cc(C)c2c(ccn2C(=O)O)c1CN1CCC2(CCC(F)(F)C2)CC1c1ccc(C#N)cc1
InChIInChI=1S/C28H29F2N3O3/c1-18-13-24(36-2)22(21-7-11-33(25(18)21)26(34)35)16-32-12-10-27(8-9-28(29,30)17-27)14-23(32)20-5-3-19(15-31)4-6-20/h3-7,11,13,23H,8-10,12,14,16-17H2,1-2H3,(H,34,35)
InChIKeySEUOJESXIFWUJQ-UHFFFAOYSA-N
XLogP6.50
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[(6R)-6-[1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175928415
5-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
CID 168994201
4-[[4-amino-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 175517120
tert-butyl 4-[[6-(4-amino-6-methoxycarbonyl-3-pyridinyl)-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939683
4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 168994269
tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate
CID 178046978
4-[[(6R)-6-[4-(difluoromethyl)phenyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 168994197
4-[[4-ethoxy-2-(4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 121362609
3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 170273368
4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid
CID 138595743
tert-butyl 4-[[6-[2-[(2-amino-2-oxoethyl)-methylamino]-6-methoxycarbonyl-3-pyridinyl]-2,2-difluoro-7-azaspiro[3.5]nonan-7-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939635
N,N'-diamino-4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzenecarboximidamide
CID 168994231

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The IUPAC name of 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid (CID 172551332) is 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid.
What is the SMILES notation for 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The canonical SMILES for 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is COc1cc(C)c2c(ccn2C(=O)O)c1CN1CCC2(CCC(F)(F)C2)CC1c1ccc(C#N)cc1.
What is the InChIKey of 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
The InChIKey is SEUOJESXIFWUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-18-13-24(36-2)22(21-7-11-33(25(18)21)26(34)35)16-32-12-10-27(8-9-28(29,30)17-27)14-23(32)20-5-3-19(15-31)4-6-20/h3-7,11,13,23H,8-10,12,14,16-17H2,1-2H3,(H,34,35).
What are the key properties of 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid?
4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid has a molecular weight of 493.55 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(4-cyanophenyl)-3,3-difluoro-8-azaspiro[4.5]decan-8-yl]methyl]-5-methoxy-7-methylindole-1-carboxylic acid is sourced from PubChem (CID 172551332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).