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

C29H28N2O4 — CID 146001039

IUPAC3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C29H28N2O4/c1-29(2,3)35-28(34)31-14-12-21-8-10-23(17-26(21)31)22-9-7-20-11-13-30(25(20)16-22)18-19-5-4-6-24(15-19)27(32)33/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,32,33)
InChIKeySWSVUTNPZQDPGU-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.35
Rot. Bonds4

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

3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146001039) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID146001039
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21
InChIInChI=1S/C29H28N2O4/c1-29(2,3)35-28(34)31-14-12-21-8-10-23(17-26(21)31)22-9-7-20-11-13-30(25(20)16-22)18-19-5-4-6-24(15-19)27(32)33/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,32,33)
InChIKeySWSVUTNPZQDPGU-UHFFFAOYSA-N
XLogP6.35
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146001039) is 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21.
What is the InChIKey of 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is SWSVUTNPZQDPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-29(2,3)35-28(34)31-14-12-21-8-10-23(17-26(21)31)22-9-7-20-11-13-30(25(20)16-22)18-19-5-4-6-24(15-19)27(32)33/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,32,33).
What are the key properties of 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 468.55 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146001039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).