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

Analyze 2-[4-(6-chloro-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

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-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655676
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 11577470
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174813867
2-[1-[(2,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
CID 58617664
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
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[5-(3,4-difluoroanilino)-1H-indol-3-yl]piperidine-1-carboxylate
CID 123163284
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277

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).