1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea

C26H36ClN5O2 — CID 123408703

IUPAC1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea
SMILESCC1NC=NC1CCCNC(=O)N(CCC1C2=CC=CCC2NC1C)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C26H36ClN5O2/c1-17-20(21-6-3-4-7-24(21)31-17)11-13-32(15-19-9-10-25(33)22(27)14-19)26(34)28-12-5-8-23-18(2)29-16-30-23/h3-4,6,9-10,14,16-18,20,23-24,31,33H,5,7-8,11-13,15H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyYBPAWPWNEZVBIP-UHFFFAOYSA-N
MW486.06 g/mol
LogP3.98
Rot. Bonds9

About 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea

1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea (PubChem CID 123408703) has the molecular formula C26H36ClN5O2 and a molecular weight of 486.06 g/mol. Its IUPAC name is 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea
PubChem CID123408703
Molecular FormulaC26H36ClN5O2
Molecular Weight486.06 g/mol
Exact Mass485.26
IUPAC Name1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea
SMILESCC1NC=NC1CCCNC(=O)N(CCC1C2=CC=CCC2NC1C)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C26H36ClN5O2/c1-17-20(21-6-3-4-7-24(21)31-17)11-13-32(15-19-9-10-25(33)22(27)14-19)26(34)28-12-5-8-23-18(2)29-16-30-23/h3-4,6,9-10,14,16-18,20,23-24,31,33H,5,7-8,11-13,15H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyYBPAWPWNEZVBIP-UHFFFAOYSA-N
XLogP3.98
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea?
The IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea (CID 123408703) is 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea?
The canonical SMILES for 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea is CC1NC=NC1CCCNC(=O)N(CCC1C2=CC=CCC2NC1C)Cc1ccc(O)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea?
The InChIKey is YBPAWPWNEZVBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O2/c1-17-20(21-6-3-4-7-24(21)31-17)11-13-32(15-19-9-10-25(33)22(27)14-19)26(34)28-12-5-8-23-18(2)29-16-30-23/h3-4,6,9-10,14,16-18,20,23-24,31,33H,5,7-8,11-13,15H2,1-2H3,(H,28,34)(H,29,30).
What are the key properties of 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea?
1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea has a molecular weight of 486.06 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-hydroxyphenyl)methyl]-1-[2-(2-methyl-2,3,7,7a-tetrahydro-1H-indol-3-yl)ethyl]-3-[3-(5-methyl-4,5-dihydro-1H-imidazol-4-yl)propyl]urea is sourced from PubChem (CID 123408703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).