4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid

C27H30N2O4 — CID 166158231

IUPAC4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid
SMILESCc1cc2c(c3cc[nH]c13)C(N1CC[C@@H](OCC3CC3)C[C@@H]1c1ccc(C(=O)O)cc1)CO2
InChIInChI=1S/C27H30N2O4/c1-16-12-24-25(21-8-10-28-26(16)21)23(15-33-24)29-11-9-20(32-14-17-2-3-17)13-22(29)18-4-6-19(7-5-18)27(30)31/h4-8,10,12,17,20,22-23,28H,2-3,9,11,13-15H2,1H3,(H,30,31)/t20-,22-,23?/m1/s1
InChIKeyKTAPFKIXFNRZRH-OPSDPNGSSA-N
MW446.55 g/mol
LogP5.24
Rot. Bonds6

About 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid

4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid (PubChem CID 166158231) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid
PubChem CID166158231
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid
SMILESCc1cc2c(c3cc[nH]c13)C(N1CC[C@@H](OCC3CC3)C[C@@H]1c1ccc(C(=O)O)cc1)CO2
InChIInChI=1S/C27H30N2O4/c1-16-12-24-25(21-8-10-28-26(16)21)23(15-33-24)29-11-9-20(32-14-17-2-3-17)13-22(29)18-4-6-19(7-5-18)27(30)31/h4-8,10,12,17,20,22-23,28H,2-3,9,11,13-15H2,1H3,(H,30,31)/t20-,22-,23?/m1/s1
InChIKeyKTAPFKIXFNRZRH-OPSDPNGSSA-N
XLogP5.24
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid
CID 166158267
4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid
CID 169209611
4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757
4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356
4-[(2S,4R)-4-(2-fluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)amino]piperidin-2-yl]benzoic acid
CID 171559777
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid
CID 163740867
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166158592
4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid
CID 134382409
4-[(2R,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethylpiperidin-2-yl]benzoic acid
CID 171414340

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid (CID 166158231) is 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid is Cc1cc2c(c3cc[nH]c13)C(N1CC[C@@H](OCC3CC3)C[C@@H]1c1ccc(C(=O)O)cc1)CO2.
What is the InChIKey of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid?
The InChIKey is KTAPFKIXFNRZRH-OPSDPNGSSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-16-12-24-25(21-8-10-28-26(16)21)23(15-33-24)29-11-9-20(32-14-17-2-3-17)13-22(29)18-4-6-19(7-5-18)27(30)31/h4-8,10,12,17,20,22-23,28H,2-3,9,11,13-15H2,1H3,(H,30,31)/t20-,22-,23?/m1/s1.
What are the key properties of 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid?
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).