5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid

C25H31N3O3 — CID 10310032

IUPAC5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCCCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccncc21
InChIInChI=1S/C25H31N3O3/c1-3-4-11-28-17-22(20-7-10-26-15-23(20)28)19-8-12-27(13-9-19)16-18-5-6-24(31-2)21(14-18)25(29)30/h5-7,10,14-15,17,19H,3-4,8-9,11-13,16H2,1-2H3,(H,29,30)
InChIKeyKGCJGUHQEZZXQN-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.92
Rot. Bonds8

About 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 10310032) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID10310032
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCCCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccncc21
InChIInChI=1S/C25H31N3O3/c1-3-4-11-28-17-22(20-7-10-26-15-23(20)28)19-8-12-27(13-9-19)16-18-5-6-24(31-2)21(14-18)25(29)30/h5-7,10,14-15,17,19H,3-4,8-9,11-13,16H2,1-2H3,(H,29,30)
InChIKeyKGCJGUHQEZZXQN-UHFFFAOYSA-N
XLogP4.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 11743551
ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate
CID 68893985
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
5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 70017707
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99933001
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-3-methoxybenzoic acid
CID 91511001
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 10310032) is 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid is CCCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccncc21.
What is the InChIKey of 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is KGCJGUHQEZZXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-4-11-28-17-22(20-7-10-26-15-23(20)28)19-8-12-27(13-9-19)16-18-5-6-24(31-2)21(14-18)25(29)30/h5-7,10,14-15,17,19H,3-4,8-9,11-13,16H2,1-2H3,(H,29,30).
What are the key properties of 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 10310032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).