3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate

C48H56N4O6 — CID 163861153

IUPAC3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2cc(OCc3cnc(C4CCCC4)c(C)c3)ccc2[nH]1.Cc1cc(COc2ccc3[nH]c(CCC(=O)O)cc3c2)cnc1C1CCCC1
InChIInChI=1S/C25H30N2O3.C23H26N2O3/c1-3-29-24(28)11-8-21-13-20-14-22(9-10-23(20)27-21)30-16-18-12-17(2)25(26-15-18)19-6-4-5-7-19;1-15-10-16(13-24-23(15)17-4-2-3-5-17)14-28-20-7-8-21-18(12-20)11-19(25-21)6-9-22(26)27/h9-10,12-15,19,27H,3-8,11,16H2,1-2H3;7-8,10-13,17,25H,2-6,9,14H2,1H3,(H,26,27)
InChIKeyPCQHKQYOVHGPOU-UHFFFAOYSA-N
MW785.00 g/mol
LogP10.73
Rot. Bonds15

About 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate

3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate (PubChem CID 163861153) has the molecular formula C48H56N4O6 and a molecular weight of 785.00 g/mol. Its IUPAC name is 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Name3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate
PubChem CID163861153
Molecular FormulaC48H56N4O6
Molecular Weight785.00 g/mol
Exact Mass784.42
IUPAC Name3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2cc(OCc3cnc(C4CCCC4)c(C)c3)ccc2[nH]1.Cc1cc(COc2ccc3[nH]c(CCC(=O)O)cc3c2)cnc1C1CCCC1
InChIInChI=1S/C25H30N2O3.C23H26N2O3/c1-3-29-24(28)11-8-21-13-20-14-22(9-10-23(20)27-21)30-16-18-12-17(2)25(26-15-18)19-6-4-5-7-19;1-15-10-16(13-24-23(15)17-4-2-3-5-17)14-28-20-7-8-21-18(12-20)11-19(25-21)6-9-22(26)27/h9-10,12-15,19,27H,3-8,11,16H2,1-2H3;7-8,10-13,17,25H,2-6,9,14H2,1H3,(H,26,27)
InChIKeyPCQHKQYOVHGPOU-UHFFFAOYSA-N
XLogP10.73
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate?
The IUPAC name of 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate (CID 163861153) is 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate.
What is the SMILES notation for 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate?
The canonical SMILES for 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate is CCOC(=O)CCc1cc2cc(OCc3cnc(C4CCCC4)c(C)c3)ccc2[nH]1.Cc1cc(COc2ccc3[nH]c(CCC(=O)O)cc3c2)cnc1C1CCCC1.
What is the InChIKey of 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate?
The InChIKey is PCQHKQYOVHGPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.C23H26N2O3/c1-3-29-24(28)11-8-21-13-20-14-22(9-10-23(20)27-21)30-16-18-12-17(2)25(26-15-18)19-6-4-5-7-19;1-15-10-16(13-24-23(15)17-4-2-3-5-17)14-28-20-7-8-21-18(12-20)11-19(25-21)6-9-22(26)27/h9-10,12-15,19,27H,3-8,11,16H2,1-2H3;7-8,10-13,17,25H,2-6,9,14H2,1H3,(H,26,27).
What are the key properties of 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate?
3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate has a molecular weight of 785.00 g/mol, XLogP of 10.73, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoic acid;ethyl 3-[5-[(6-cyclopentyl-5-methyl-3-pyridinyl)methoxy]-1H-indol-2-yl]propanoate is sourced from PubChem (CID 163861153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).