[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone

C56H54Cl2N10O3Si — CID 87903453

IUPAC[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone
SMILESC[Si](C)(C)CCOCn1cc(CNc2cccnc2)nc1C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.O=C(c1ncc(CNc2cccnc2)[nH]1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C31H34ClN5O2Si.C25H20ClN5O/c1-40(2,3)16-15-39-22-37-20-26(18-34-25-7-6-14-33-17-25)35-31(37)30(38)28-21-36(29-9-5-4-8-27(28)29)19-23-10-12-24(32)13-11-23;26-18-9-7-17(8-10-18)15-31-16-22(21-5-1-2-6-23(21)31)24(32)25-29-14-20(30-25)13-28-19-4-3-11-27-12-19/h4-14,17,20-21,34H,15-16,18-19,22H2,1-3H3;1-12,14,16,28H,13,15H2,(H,29,30)
InChIKeyHAGSUJVXOVOOAF-UHFFFAOYSA-N
MW1014.11 g/mol
LogP12.39
Rot. Bonds19

About [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone

[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone (PubChem CID 87903453) has the molecular formula C56H54Cl2N10O3Si and a molecular weight of 1014.11 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone
PubChem CID87903453
Molecular FormulaC56H54Cl2N10O3Si
Molecular Weight1014.11 g/mol
Exact Mass1012.35
IUPAC Name[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone
SMILESC[Si](C)(C)CCOCn1cc(CNc2cccnc2)nc1C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.O=C(c1ncc(CNc2cccnc2)[nH]1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C31H34ClN5O2Si.C25H20ClN5O/c1-40(2,3)16-15-39-22-37-20-26(18-34-25-7-6-14-33-17-25)35-31(37)30(38)28-21-36(29-9-5-4-8-27(28)29)19-23-10-12-24(32)13-11-23;26-18-9-7-17(8-10-18)15-31-16-22(21-5-1-2-6-23(21)31)24(32)25-29-14-20(30-25)13-28-19-4-3-11-27-12-19/h4-14,17,20-21,34H,15-16,18-19,22H2,1-3H3;1-12,14,16,28H,13,15H2,(H,29,30)
InChIKeyHAGSUJVXOVOOAF-UHFFFAOYSA-N
XLogP12.39
TPSA149.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.11
LogP ≤ 512.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone (CID 87903453) is [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone is C[Si](C)(C)CCOCn1cc(CNc2cccnc2)nc1C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.O=C(c1ncc(CNc2cccnc2)[nH]1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone?
The InChIKey is HAGSUJVXOVOOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O2Si.C25H20ClN5O/c1-40(2,3)16-15-39-22-37-20-26(18-34-25-7-6-14-33-17-25)35-31(37)30(38)28-21-36(29-9-5-4-8-27(28)29)19-23-10-12-24(32)13-11-23;26-18-9-7-17(8-10-18)15-31-16-22(21-5-1-2-6-23(21)31)24(32)25-29-14-20(30-25)13-28-19-4-3-11-27-12-19/h4-14,17,20-21,34H,15-16,18-19,22H2,1-3H3;1-12,14,16,28H,13,15H2,(H,29,30).
What are the key properties of [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone?
[1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone has a molecular weight of 1014.11 g/mol, XLogP of 12.39, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]indol-3-yl]-[5-[(pyridin-3-ylamino)methyl]-1H-imidazol-2-yl]methanone;[1-[(4-chlorophenyl)methyl]indol-3-yl]-[4-[(pyridin-3-ylamino)methyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone is sourced from PubChem (CID 87903453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).