3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C36H33N3O4 — CID 146000259

IUPAC3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C36H33N3O4/c1-36(2,3)43-35(42)37-31-9-5-7-25(19-31)23-39-17-15-27-11-13-29(21-33(27)39)28-12-10-26-14-16-38(32(26)20-28)22-24-6-4-8-30(18-24)34(40)41/h4-21H,22-23H2,1-3H3,(H,37,42)(H,40,41)
InChIKeyPSESSYZKAVEKCN-UHFFFAOYSA-N
MW571.68 g/mol
LogP8.40
Rot. Bonds7

About 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000259) has the molecular formula C36H33N3O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID146000259
Molecular FormulaC36H33N3O4
Molecular Weight571.68 g/mol
Exact Mass571.25
IUPAC Name3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C36H33N3O4/c1-36(2,3)43-35(42)37-31-9-5-7-25(19-31)23-39-17-15-27-11-13-29(21-33(27)39)28-12-10-26-14-16-38(32(26)20-28)22-24-6-4-8-30(18-24)34(40)41/h4-21H,22-23H2,1-3H3,(H,37,42)(H,40,41)
InChIKeyPSESSYZKAVEKCN-UHFFFAOYSA-N
XLogP8.40
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146000259) is 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)Nc1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is PSESSYZKAVEKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O4/c1-36(2,3)43-35(42)37-31-9-5-7-25(19-31)23-39-17-15-27-11-13-29(21-33(27)39)28-12-10-26-14-16-38(32(26)20-28)22-24-6-4-8-30(18-24)34(40)41/h4-21H,22-23H2,1-3H3,(H,37,42)(H,40,41).
What are the key properties of 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 571.68 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).