3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea

C27H28ClN3O4 — CID 17340921

IUPAC3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
SMILESCOc1ccc2[nH]cc(CCN(Cc3ccc(OC)c(OC)c3)C(=O)Nc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C27H28ClN3O4/c1-33-22-9-10-24-23(15-22)19(16-29-24)12-13-31(27(32)30-21-7-5-20(28)6-8-21)17-18-4-11-25(34-2)26(14-18)35-3/h4-11,14-16,29H,12-13,17H2,1-3H3,(H,30,32)
InChIKeyJTHLBEQUJAHDOO-UHFFFAOYSA-N
MW493.99 g/mol
LogP6.12
Rot. Bonds9

About 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea

3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea (PubChem CID 17340921) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
PubChem CID17340921
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Name3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
SMILESCOc1ccc2[nH]cc(CCN(Cc3ccc(OC)c(OC)c3)C(=O)Nc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C27H28ClN3O4/c1-33-22-9-10-24-23(15-22)19(16-29-24)12-13-31(27(32)30-21-7-5-20(28)6-8-21)17-18-4-11-25(34-2)26(14-18)35-3/h4-11,14-16,29H,12-13,17H2,1-3H3,(H,30,32)
InChIKeyJTHLBEQUJAHDOO-UHFFFAOYSA-N
XLogP6.12
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 16645858
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 17340961
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340919
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4208633
ethyl 4-[(3,4-dimethoxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 42695754
N-[(4-chlorophenyl)methyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]dodecanamide
CID 42695765
methyl 2-[4-[[(3-ethoxy-4-hydroxyphenyl)methyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamothioyl]amino]phenyl]acetate
CID 17340945
2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3484550
3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 42696027
2-[(4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3288351
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42772399
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
CID 4522961

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea (CID 17340921) is 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea is COc1ccc2[nH]cc(CCN(Cc3ccc(OC)c(OC)c3)C(=O)Nc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea?
The InChIKey is JTHLBEQUJAHDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-33-22-9-10-24-23(15-22)19(16-29-24)12-13-31(27(32)30-21-7-5-20(28)6-8-21)17-18-4-11-25(34-2)26(14-18)35-3/h4-11,14-16,29H,12-13,17H2,1-3H3,(H,30,32).
What are the key properties of 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea?
3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea has a molecular weight of 493.99 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 17340921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).