3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

C36H39N7O4 — CID 131987005

IUPAC3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
SMILESCOc1cccc(Cn2c(-c3ccc(N(CCO)CCO)cc3)nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc32)c1
InChIInChI=1S/C36H39N7O4/c1-47-30-4-2-3-25(18-30)23-43-34-12-8-27(32(20-35(37)46)38-21-24-5-11-31-28(17-24)22-39-41-31)19-33(34)40-36(43)26-6-9-29(10-7-26)42(13-15-44)14-16-45/h2-12,17-19,22,32,38,44-45H,13-16,20-21,23H2,1H3,(H2,37,46)(H,39,41)
InChIKeyRWTJFPHHSFEUEE-UHFFFAOYSA-N
MW633.75 g/mol
LogP4.13
Rot. Bonds15

About 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (PubChem CID 131987005) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.

Molecular Properties

Compound Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
PubChem CID131987005
Molecular FormulaC36H39N7O4
Molecular Weight633.75 g/mol
Exact Mass633.31
IUPAC Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
SMILESCOc1cccc(Cn2c(-c3ccc(N(CCO)CCO)cc3)nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc32)c1
InChIInChI=1S/C36H39N7O4/c1-47-30-4-2-3-25(18-30)23-43-34-12-8-27(32(20-35(37)46)38-21-24-5-11-31-28(17-24)22-39-41-31)19-33(34)40-36(43)26-6-9-29(10-7-26)42(13-15-44)14-16-45/h2-12,17-19,22,32,38,44-45H,13-16,20-21,23H2,1H3,(H2,37,46)(H,39,41)
InChIKeyRWTJFPHHSFEUEE-UHFFFAOYSA-N
XLogP4.13
TPSA154.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.75
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide 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 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (CID 131987005) is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.
What is the SMILES notation for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The canonical SMILES for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is COc1cccc(Cn2c(-c3ccc(N(CCO)CCO)cc3)nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc32)c1.
What is the InChIKey of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The InChIKey is RWTJFPHHSFEUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-47-30-4-2-3-25(18-30)23-43-34-12-8-27(32(20-35(37)46)38-21-24-5-11-31-28(17-24)22-39-41-31)19-33(34)40-36(43)26-6-9-29(10-7-26)42(13-15-44)14-16-45/h2-12,17-19,22,32,38,44-45H,13-16,20-21,23H2,1H3,(H2,37,46)(H,39,41).
What are the key properties of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide has a molecular weight of 633.75 g/mol, XLogP of 4.13, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 131987005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).