1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid

C22H31N3O2 — CID 74251113

IUPAC1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid
SMILESCCn1ccc2c(CN3CCC(N4CCCC(C(=O)O)C4)CC3)cccc21
InChIInChI=1S/C22H31N3O2/c1-2-24-14-10-20-17(5-3-7-21(20)24)15-23-12-8-19(9-13-23)25-11-4-6-18(16-25)22(26)27/h3,5,7,10,14,18-19H,2,4,6,8-9,11-13,15-16H2,1H3,(H,26,27)
InChIKeyVGLRHUZSPRBYCR-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.42
Rot. Bonds5

About 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid

1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 74251113) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid
PubChem CID74251113
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid
SMILESCCn1ccc2c(CN3CCC(N4CCCC(C(=O)O)C4)CC3)cccc21
InChIInChI=1S/C22H31N3O2/c1-2-24-14-10-20-17(5-3-7-21(20)24)15-23-12-8-19(9-13-23)25-11-4-6-18(16-25)22(26)27/h3,5,7,10,14,18-19H,2,4,6,8-9,11-13,15-16H2,1H3,(H,26,27)
InChIKeyVGLRHUZSPRBYCR-UHFFFAOYSA-N
XLogP3.42
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(1-ethylindol-4-yl)methyl]morpholine-2-carboxylic acid
CID 125435479
(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135115999
[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72937814
2-[3-[[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methyl]indol-1-yl]-N-propan-2-ylacetamide
CID 51872377
(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 162626005
(4R,5R)-7-[(1-ethylindol-4-yl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165417589
1-ethyl-4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]indole
CID 77097362
N-cyclopropyl-1-[1-(quinolin-5-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56739434
4-methyl-1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]piperidine;oxalic acid
CID 2911508
1-(1-benzylpiperidin-4-yl)-N-ethyl-N-methylpiperidine-3-carboxamide
CID 45171529
(3R)-1-[1-[(2-ethylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95218762
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid (CID 74251113) is 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid is CCn1ccc2c(CN3CCC(N4CCCC(C(=O)O)C4)CC3)cccc21.
What is the InChIKey of 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is VGLRHUZSPRBYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-2-24-14-10-20-17(5-3-7-21(20)24)15-23-12-8-19(9-13-23)25-11-4-6-18(16-25)22(26)27/h3,5,7,10,14,18-19H,2,4,6,8-9,11-13,15-16H2,1H3,(H,26,27).
What are the key properties of 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid?
1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 369.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 74251113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).