2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

C37H42ClN5O5 — CID 67854932

IUPAC2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CNC(=O)c2cc3c(OC(O)CCNC(C)C)cccc3[nH]2)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C37H42ClN5O5/c1-4-5-13-33-42-31(35(38)43(33)22-24-14-16-25(17-15-24)26-9-6-7-10-27(26)37(46)47)21-40-36(45)30-20-28-29(41-30)11-8-12-32(28)48-34(44)18-19-39-23(2)3/h6-12,14-17,20,23,34,39,41,44H,4-5,13,18-19,21-22H2,1-3H3,(H,40,45)(H,46,47)
InChIKeyDXERDKKGVOBFJG-UHFFFAOYSA-N
MW672.23 g/mol
LogP6.79
Rot. Bonds16

About 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 67854932) has the molecular formula C37H42ClN5O5 and a molecular weight of 672.23 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID67854932
Molecular FormulaC37H42ClN5O5
Molecular Weight672.23 g/mol
Exact Mass671.29
IUPAC Name2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CNC(=O)c2cc3c(OC(O)CCNC(C)C)cccc3[nH]2)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C37H42ClN5O5/c1-4-5-13-33-42-31(35(38)43(33)22-24-14-16-25(17-15-24)26-9-6-7-10-27(26)37(46)47)21-40-36(45)30-20-28-29(41-30)11-8-12-32(28)48-34(44)18-19-39-23(2)3/h6-12,14-17,20,23,34,39,41,44H,4-5,13,18-19,21-22H2,1-3H3,(H,40,45)(H,46,47)
InChIKeyDXERDKKGVOBFJG-UHFFFAOYSA-N
XLogP6.79
TPSA141.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.23
LogP ≤ 56.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 67854932) is 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(CNC(=O)c2cc3c(OC(O)CCNC(C)C)cccc3[nH]2)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DXERDKKGVOBFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O5/c1-4-5-13-33-42-31(35(38)43(33)22-24-14-16-25(17-15-24)26-9-6-7-10-27(26)37(46)47)21-40-36(45)30-20-28-29(41-30)11-8-12-32(28)48-34(44)18-19-39-23(2)3/h6-12,14-17,20,23,34,39,41,44H,4-5,13,18-19,21-22H2,1-3H3,(H,40,45)(H,46,47).
What are the key properties of 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 672.23 g/mol, XLogP of 6.79, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-chloro-4-[[[4-[1-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67854932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).