2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide

C40H37N9O2 — CID 139337759

IUPAC2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide
SMILESCC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc2c1cnn2-c1cccc(Cc2ncn(Cc3ccc4[nH]ncc4c3)c2CC(N)=O)c1
InChIInChI=1S/C40H37N9O2/c1-26(50)15-38-40(29-8-3-2-4-9-29)43-25-48(38)23-30-10-6-12-36-33(30)21-45-49(36)32-11-5-7-27(17-32)18-35-37(19-39(41)51)47(24-42-35)22-28-13-14-34-31(16-28)20-44-46-34/h2-14,16-17,20-21,24-26,50H,15,18-19,22-23H2,1H3,(H2,41,51)(H,44,46)
InChIKeyCPQGEQYRPMHTTA-UHFFFAOYSA-N
MW675.80 g/mol
LogP5.60
Rot. Bonds12

About 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide

2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide (PubChem CID 139337759) has the molecular formula C40H37N9O2 and a molecular weight of 675.80 g/mol. Its IUPAC name is 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide
PubChem CID139337759
Molecular FormulaC40H37N9O2
Molecular Weight675.80 g/mol
Exact Mass675.31
IUPAC Name2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide
SMILESCC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc2c1cnn2-c1cccc(Cc2ncn(Cc3ccc4[nH]ncc4c3)c2CC(N)=O)c1
InChIInChI=1S/C40H37N9O2/c1-26(50)15-38-40(29-8-3-2-4-9-29)43-25-48(38)23-30-10-6-12-36-33(30)21-45-49(36)32-11-5-7-27(17-32)18-35-37(19-39(41)51)47(24-42-35)22-28-13-14-34-31(16-28)20-44-46-34/h2-14,16-17,20-21,24-26,50H,15,18-19,22-23H2,1H3,(H2,41,51)(H,44,46)
InChIKeyCPQGEQYRPMHTTA-UHFFFAOYSA-N
XLogP5.60
TPSA145.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.80
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide 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 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide?
The IUPAC name of 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide (CID 139337759) is 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide.
What is the SMILES notation for 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide?
The canonical SMILES for 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide is CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc2c1cnn2-c1cccc(Cc2ncn(Cc3ccc4[nH]ncc4c3)c2CC(N)=O)c1.
What is the InChIKey of 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide?
The InChIKey is CPQGEQYRPMHTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N9O2/c1-26(50)15-38-40(29-8-3-2-4-9-29)43-25-48(38)23-30-10-6-12-36-33(30)21-45-49(36)32-11-5-7-27(17-32)18-35-37(19-39(41)51)47(24-42-35)22-28-13-14-34-31(16-28)20-44-46-34/h2-14,16-17,20-21,24-26,50H,15,18-19,22-23H2,1H3,(H2,41,51)(H,44,46).
What are the key properties of 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide?
2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide has a molecular weight of 675.80 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[4-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]indazol-1-yl]phenyl]methyl]-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide is sourced from PubChem (CID 139337759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).