2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid

C52H66N6O8 — CID 87966418

IUPAC2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
SMILESCCCCn1cc(C2CCN(CCOc3c(OC)cccc3C(=O)O)CC2)c2ccncc21.CCCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccncc21
InChIInChI=1S/2C26H33N3O4/c1-3-4-11-29-18-23(21-7-10-27-17-24(21)29)19-8-12-28(13-9-19)14-15-33-25-16-20(32-2)5-6-22(25)26(30)31;1-3-4-12-29-18-22(20-8-11-27-17-23(20)29)19-9-13-28(14-10-19)15-16-33-25-21(26(30)31)6-5-7-24(25)32-2/h5-7,10,16-19H,3-4,8-9,11-15H2,1-2H3,(H,30,31);5-8,11,17-19H,3-4,9-10,12-16H2,1-2H3,(H,30,31)
InChIKeyULGJYVXYYFILOR-UHFFFAOYSA-N
MW903.13 g/mol
LogP9.60
Rot. Bonds20

About 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid

2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid (PubChem CID 87966418) has the molecular formula C52H66N6O8 and a molecular weight of 903.13 g/mol. Its IUPAC name is 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
PubChem CID87966418
Molecular FormulaC52H66N6O8
Molecular Weight903.13 g/mol
Exact Mass902.49
IUPAC Name2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
SMILESCCCCn1cc(C2CCN(CCOc3c(OC)cccc3C(=O)O)CC2)c2ccncc21.CCCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccncc21
InChIInChI=1S/2C26H33N3O4/c1-3-4-11-29-18-23(21-7-10-27-17-24(21)29)19-8-12-28(13-9-19)14-15-33-25-16-20(32-2)5-6-22(25)26(30)31;1-3-4-12-29-18-22(20-8-11-27-17-23(20)29)19-9-13-28(14-10-19)15-16-33-25-21(26(30)31)6-5-7-24(25)32-2/h5-7,10,16-19H,3-4,8-9,11-15H2,1-2H3,(H,30,31);5-8,11,17-19H,3-4,9-10,12-16H2,1-2H3,(H,30,31)
InChIKeyULGJYVXYYFILOR-UHFFFAOYSA-N
XLogP9.60
TPSA153.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.13
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?
The IUPAC name of 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid (CID 87966418) is 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?
The canonical SMILES for 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid is CCCCn1cc(C2CCN(CCOc3c(OC)cccc3C(=O)O)CC2)c2ccncc21.CCCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccncc21.
What is the InChIKey of 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?
The InChIKey is ULGJYVXYYFILOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H33N3O4/c1-3-4-11-29-18-23(21-7-10-27-17-24(21)29)19-8-12-28(13-9-19)14-15-33-25-16-20(32-2)5-6-22(25)26(30)31;1-3-4-12-29-18-22(20-8-11-27-17-23(20)29)19-9-13-28(14-10-19)15-16-33-25-21(26(30)31)6-5-7-24(25)32-2/h5-7,10,16-19H,3-4,8-9,11-15H2,1-2H3,(H,30,31);5-8,11,17-19H,3-4,9-10,12-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?
2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid has a molecular weight of 903.13 g/mol, XLogP of 9.60, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 87966418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).