2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid

C28H34N4O4 — CID 58617671

IUPAC2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C28H34N4O4/c1-36-22-8-6-21(7-9-22)30-28(35)32-16-12-20(13-17-32)26(27(33)34)31-14-10-19(11-15-31)24-18-29-25-5-3-2-4-23(24)25/h2-9,18-20,26,29H,10-17H2,1H3,(H,30,35)(H,33,34)
InChIKeyWUHNKGXXNBZNJU-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.75
Rot. Bonds6

About 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid

2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid (PubChem CID 58617671) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
PubChem CID58617671
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C28H34N4O4/c1-36-22-8-6-21(7-9-22)30-28(35)32-16-12-20(13-17-32)26(27(33)34)31-14-10-19(11-15-31)24-18-29-25-5-3-2-4-23(24)25/h2-9,18-20,26,29H,10-17H2,1H3,(H,30,35)(H,33,34)
InChIKeyWUHNKGXXNBZNJU-UHFFFAOYSA-N
XLogP4.75
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

5-Methoxytryptophan
CID 151018
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 9959983
4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 10530035
CID 11563877
CID 11563877
CID 11614416
CID 11614416
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 58723795
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 58723865
N-(4-methoxybenzoyl)tryptophan
CID 2787197
5-Methoxy-DL-tryptophan
CID 119802
CID 122181321
CID 122181321
Boc-Trp-hCit(Ph(2-OMe))(Ph(2-OMe))-Asp-Phe-NH2
CID 14775117
N-(4-methoxyphenyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid (CID 58617671) is 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid is COc1ccc(NC(=O)N2CCC(C(C(=O)O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is WUHNKGXXNBZNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-36-22-8-6-21(7-9-22)30-28(35)32-16-12-20(13-17-32)26(27(33)34)31-14-10-19(11-15-31)24-18-29-25-5-3-2-4-23(24)25/h2-9,18-20,26,29H,10-17H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid?
2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 490.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58617671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).