2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

C35H30N4O3 — CID 155553981

IUPAC2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C35H30N4O3/c1-4-8-31-37-32-22(3)17-25(34-36-27-11-7-9-21(2)33(27)42-34)19-30(32)39(31)20-23-13-14-28-24(18-23)15-16-38(28)29-12-6-5-10-26(29)35(40)41/h5-7,9-19H,4,8,20H2,1-3H3,(H,40,41)
InChIKeyMSAHIVAIYXSDMI-UHFFFAOYSA-N
MW554.65 g/mol
LogP8.10
Rot. Bonds7

About 2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid

2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155553981) has the molecular formula C35H30N4O3 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
PubChem CID155553981
Molecular FormulaC35H30N4O3
Molecular Weight554.65 g/mol
Exact Mass554.23
IUPAC Name2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C35H30N4O3/c1-4-8-31-37-32-22(3)17-25(34-36-27-11-7-9-21(2)33(27)42-34)19-30(32)39(31)20-23-13-14-28-24(18-23)15-16-38(28)29-12-6-5-10-26(29)35(40)41/h5-7,9-19H,4,8,20H2,1-3H3,(H,40,41)
InChIKeyMSAHIVAIYXSDMI-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-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155553981) is 2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(-c3nc4cccc(C)c4o3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is MSAHIVAIYXSDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O3/c1-4-8-31-37-32-22(3)17-25(34-36-27-11-7-9-21(2)33(27)42-34)19-30(32)39(31)20-23-13-14-28-24(18-23)15-16-38(28)29-12-6-5-10-26(29)35(40)41/h5-7,9-19H,4,8,20H2,1-3H3,(H,40,41).
What are the key properties of 2-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[4-methyl-6-(7-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-[5-[[4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155553981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).