2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

C26H37N3O5 — CID 23655676

IUPAC2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2c1
InChIInChI=1S/C26H37N3O5/c1-26(2,3)34-25(32)29-13-9-18(10-14-29)23(24(30)31)28-11-7-17(8-12-28)21-16-27-22-6-5-19(33-4)15-20(21)22/h5-6,15-18,23,27H,7-14H2,1-4H3,(H,30,31)
InChIKeyPHJSFTZXNUMCJE-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 23655676) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
PubChem CID23655676
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2c1
InChIInChI=1S/C26H37N3O5/c1-26(2,3)34-25(32)29-13-9-18(10-14-29)23(24(30)31)28-11-7-17(8-12-28)21-16-27-22-6-5-19(33-4)15-20(21)22/h5-6,15-18,23,27H,7-14H2,1-4H3,(H,30,31)
InChIKeyPHJSFTZXNUMCJE-UHFFFAOYSA-N
XLogP4.46
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23656071
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655675
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 11512375
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate
CID 139510374
2-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 11599344
5-methoxy-3-(1-propan-2-ylpiperidin-4-yl)-1H-indole
CID 47538804
(4-hydroxycyclohexyl)-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methanone
CID 126767282
tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate
CID 123163284
tert-butyl 4-(4-methoxy-2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 130203154
5-[4-(5-methoxy-1H-indol-3-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 167745823

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (CID 23655676) is 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is COc1ccc2[nH]cc(C3CCN(C(C(=O)O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2c1.
What is the InChIKey of 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The InChIKey is PHJSFTZXNUMCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-26(2,3)34-25(32)29-13-9-18(10-14-29)23(24(30)31)28-11-7-17(8-12-28)21-16-27-22-6-5-19(33-4)15-20(21)22/h5-6,15-18,23,27H,7-14H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 471.60 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 23655676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).