3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C35H37N3O4 — CID 155524249

IUPAC3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)CC1
InChIInChI=1S/C35H37N3O4/c1-35(2,3)42-34(41)36-15-11-24(12-16-36)22-37-17-13-26-7-9-28(20-31(26)37)29-10-8-27-14-18-38(32(27)21-29)23-25-5-4-6-30(19-25)33(39)40/h4-10,13-14,17-21,24H,11-12,15-16,22-23H2,1-3H3,(H,39,40)
InChIKeyXBVDPJBREJZMOQ-UHFFFAOYSA-N
MW563.70 g/mol
LogP7.66
Rot. Bonds6

About 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 155524249) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID155524249
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC Name3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)CC1
InChIInChI=1S/C35H37N3O4/c1-35(2,3)42-34(41)36-15-11-24(12-16-36)22-37-17-13-26-7-9-28(20-31(26)37)29-10-8-27-14-18-38(32(27)21-29)23-25-5-4-6-30(19-25)33(39)40/h4-10,13-14,17-21,24H,11-12,15-16,22-23H2,1-3H3,(H,39,40)
InChIKeyXBVDPJBREJZMOQ-UHFFFAOYSA-N
XLogP7.66
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 155524249) is 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)CC1.
What is the InChIKey of 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is XBVDPJBREJZMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-35(2,3)42-34(41)36-15-11-24(12-16-36)22-37-17-13-26-7-9-28(20-31(26)37)29-10-8-27-14-18-38(32(27)21-29)23-25-5-4-6-30(19-25)33(39)40/h4-10,13-14,17-21,24H,11-12,15-16,22-23H2,1-3H3,(H,39,40).
What are the key properties of 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 563.70 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155524249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).