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

C27H30Cl2N4O3 — CID 58617664

IUPAC2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H30Cl2N4O3/c28-19-5-6-24(22(29)15-19)31-27(36)33-13-9-18(10-14-33)25(26(34)35)32-11-7-17(8-12-32)21-16-30-23-4-2-1-3-20(21)23/h1-6,15-18,25,30H,7-14H2,(H,31,36)(H,34,35)
InChIKeyJUTVJQIRZYXCIF-UHFFFAOYSA-N
MW529.47 g/mol
LogP6.05
Rot. Bonds5

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

2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 58617664) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID58617664
Molecular FormulaC27H30Cl2N4O3
Molecular Weight529.47 g/mol
Exact Mass528.17
IUPAC Name2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H30Cl2N4O3/c28-19-5-6-24(22(29)15-19)31-27(36)33-13-9-18(10-14-33)25(26(34)35)32-11-7-17(8-12-32)21-16-30-23-4-2-1-3-20(21)23/h1-6,15-18,25,30H,7-14H2,(H,31,36)(H,34,35)
InChIKeyJUTVJQIRZYXCIF-UHFFFAOYSA-N
XLogP6.05
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 58617664) is 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The InChIKey is JUTVJQIRZYXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c28-19-5-6-24(22(29)15-19)31-27(36)33-13-9-18(10-14-33)25(26(34)35)32-11-7-17(8-12-32)21-16-30-23-4-2-1-3-20(21)23/h1-6,15-18,25,30H,7-14H2,(H,31,36)(H,34,35).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 529.47 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 58617664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).