2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

C25H34ClN3O4 — CID 23656071

IUPAC2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(C(=O)O)N2CCC(c3c[nH]c4cc(Cl)ccc34)CC2)CC1
InChIInChI=1S/C25H34ClN3O4/c1-25(2,3)33-24(32)29-12-8-17(9-13-29)22(23(30)31)28-10-6-16(7-11-28)20-15-27-21-14-18(26)4-5-19(20)21/h4-5,14-17,22,27H,6-13H2,1-3H3,(H,30,31)
InChIKeyFCQRTCRWZGOTLN-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.10
Rot. Bonds4

About 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 23656071) has the molecular formula C25H34ClN3O4 and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
PubChem CID23656071
Molecular FormulaC25H34ClN3O4
Molecular Weight476.02 g/mol
Exact Mass475.22
IUPAC Name2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(C(=O)O)N2CCC(c3c[nH]c4cc(Cl)ccc34)CC2)CC1
InChIInChI=1S/C25H34ClN3O4/c1-25(2,3)33-24(32)29-12-8-17(9-13-29)22(23(30)31)28-10-6-16(7-11-28)20-15-27-21-14-18(26)4-5-19(20)21/h4-5,14-17,22,27H,6-13H2,1-3H3,(H,30,31)
InChIKeyFCQRTCRWZGOTLN-UHFFFAOYSA-N
XLogP5.10
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-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-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (CID 23656071) is 2-[4-(6-chloro-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-(6-chloro-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-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(C(C(=O)O)N2CCC(c3c[nH]c4cc(Cl)ccc34)CC2)CC1.
What is the InChIKey of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The InChIKey is FCQRTCRWZGOTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4/c1-25(2,3)33-24(32)29-12-8-17(9-13-29)22(23(30)31)28-10-6-16(7-11-28)20-15-27-21-14-18(26)4-5-19(20)21/h4-5,14-17,22,27H,6-13H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 476.02 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 23656071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).