6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid

C30H30F2N2O3 — CID 170273400

IUPAC6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1ccc3c(C(=O)O)cccc3c1)CC(F)(F)C2
InChIInChI=1S/C30H30F2N2O3/c1-18-12-26(37-2)24(22-8-10-33-27(18)22)15-34-11-9-29(16-30(31,32)17-29)14-25(34)20-6-7-21-19(13-20)4-3-5-23(21)28(35)36/h3-8,10,12-13,25,33H,9,11,14-17H2,1-2H3,(H,35,36)/t25-/m0/s1
InChIKeyKPSXFCFHABOEGC-VWLOTQADSA-N
MW504.58 g/mol
LogP7.09
Rot. Bonds5

About 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid

6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid (PubChem CID 170273400) has the molecular formula C30H30F2N2O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid
PubChem CID170273400
Molecular FormulaC30H30F2N2O3
Molecular Weight504.58 g/mol
Exact Mass504.22
IUPAC Name6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1ccc3c(C(=O)O)cccc3c1)CC(F)(F)C2
InChIInChI=1S/C30H30F2N2O3/c1-18-12-26(37-2)24(22-8-10-33-27(18)22)15-34-11-9-29(16-30(31,32)17-29)14-25(34)20-6-7-21-19(13-20)4-3-5-23(21)28(35)36/h3-8,10,12-13,25,33H,9,11,14-17H2,1-2H3,(H,35,36)/t25-/m0/s1
InChIKeyKPSXFCFHABOEGC-VWLOTQADSA-N
XLogP7.09
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid (CID 170273400) is 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1ccc3c(C(=O)O)cccc3c1)CC(F)(F)C2.
What is the InChIKey of 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid?
The InChIKey is KPSXFCFHABOEGC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30F2N2O3/c1-18-12-26(37-2)24(22-8-10-33-27(18)22)15-34-11-9-29(16-30(31,32)17-29)14-25(34)20-6-7-21-19(13-20)4-3-5-23(21)28(35)36/h3-8,10,12-13,25,33H,9,11,14-17H2,1-2H3,(H,35,36)/t25-/m0/s1.
What are the key properties of 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid?
6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid has a molecular weight of 504.58 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 170273400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).