2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C35H30N4O3 — CID 155558947

IUPAC2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C35H30N4O3/c1-4-9-31-36-32-22(3)18-24(34-37-33-21(2)10-7-15-30(33)42-34)19-29(32)39(31)20-23-11-8-14-27-25(23)16-17-38(27)28-13-6-5-12-26(28)35(40)41/h5-8,10-19H,4,9,20H2,1-3H3,(H,40,41)
InChIKeyBMIDVNURIVCNDK-UHFFFAOYSA-N
MW554.65 g/mol
LogP8.10
Rot. Bonds7

About 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155558947) has the molecular formula C35H30N4O3 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155558947
Molecular FormulaC35H30N4O3
Molecular Weight554.65 g/mol
Exact Mass554.23
IUPAC Name2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C35H30N4O3/c1-4-9-31-36-32-22(3)18-24(34-37-33-21(2)10-7-15-30(33)42-34)19-29(32)39(31)20-23-11-8-14-27-25(23)16-17-38(27)28-13-6-5-12-26(28)35(40)41/h5-8,10-19H,4,9,20H2,1-3H3,(H,40,41)
InChIKeyBMIDVNURIVCNDK-UHFFFAOYSA-N
XLogP8.10
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155558947) is 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(-c3nc4c(C)cccc4o3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is BMIDVNURIVCNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O3/c1-4-9-31-36-32-22(3)18-24(34-37-33-21(2)10-7-15-30(33)42-34)19-29(32)39(31)20-23-11-8-14-27-25(23)16-17-38(27)28-13-6-5-12-26(28)35(40)41/h5-8,10-19H,4,9,20H2,1-3H3,(H,40,41).
What are the key properties of 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 554.65 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155558947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).