4-[(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 170273401

IUPAC4-[(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]1c1ccc(C(=O)O)c3ccccc13)CC(F)(F)C2
InChIInChI=1S/C30H30F2N2O3/c1-18-13-26(37-2)24(22-9-11-33-27(18)22)15-34-12-10-29(16-30(31,32)17-29)14-25(34)21-7-8-23(28(35)36)20-6-4-3-5-19(20)21/h3-9,11,13,25,33H,10,12,14-17H2,1-2H3,(H,35,36)/t25-/m0/s1
InChIKeyXGWRPVJFPCGOFO-VWLOTQADSA-N
MW504.58 g/mol
LogP7.09
Rot. Bonds5

About 4-[(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

4-[(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 170273401) has the molecular formula C30H30F2N2O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is 4-[(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 Name4-[(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 CID170273401
Molecular FormulaC30H30F2N2O3
Molecular Weight504.58 g/mol
Exact Mass504.22
IUPAC Name4-[(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]1c1ccc(C(=O)O)c3ccccc13)CC(F)(F)C2
InChIInChI=1S/C30H30F2N2O3/c1-18-13-26(37-2)24(22-9-11-33-27(18)22)15-34-12-10-29(16-30(31,32)17-29)14-25(34)21-7-8-23(28(35)36)20-6-4-3-5-19(20)21/h3-9,11,13,25,33H,10,12,14-17H2,1-2H3,(H,35,36)/t25-/m0/s1
InChIKeyXGWRPVJFPCGOFO-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 4-[(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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Related Compounds

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iptacopan hydrochloride anhydrous
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2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
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US9682968, Example-21a
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CID 135234626
4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-3-methoxybenzoic acid
CID 135234638
4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-methoxybenzoic acid
CID 135234641
6-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]pyridine-3-carboxylic acid
CID 141522689
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3-{Cyclobutyl[3-(5-fluoro-1H-indol-3-yl)propyl]amino}-8-fluorochromane-5-carboxylic Acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(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 4-[(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 170273401) is 4-[(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 4-[(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 4-[(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]1c1ccc(C(=O)O)c3ccccc13)CC(F)(F)C2.
What is the InChIKey of 4-[(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 XGWRPVJFPCGOFO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30F2N2O3/c1-18-13-26(37-2)24(22-9-11-33-27(18)22)15-34-12-10-29(16-30(31,32)17-29)14-25(34)21-7-8-23(28(35)36)20-6-4-3-5-19(20)21/h3-9,11,13,25,33H,10,12,14-17H2,1-2H3,(H,35,36)/t25-/m0/s1.
What are the key properties of 4-[(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?
4-[(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 4-[(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 170273401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).