1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea

C49H53N7O5S2 — CID 137133557

IUPAC1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea
SMILESCCC=C(c1cc(C2CC2)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)c(C)c(C)n2Cn1nc(-c2cc(C3CC3)c(O)cc2O)n(-c2ccc(OC)c3c2ccn3C(C)C)c1=S
InChIInChI=1S/C49H53N7O5S2/c1-8-9-39(36-21-34(29-10-11-29)41(57)23-43(36)59)55(48(62)50-6)31-14-15-38-33(20-31)27(4)28(5)53(38)25-54-49(63)56(40-16-17-45(61-7)46-32(40)18-19-52(46)26(2)3)47(51-54)37-22-35(30-12-13-30)42(58)24-44(37)60/h9,14-24,26,29-30,57-60H,8,10-13,25H2,1-7H3,(H,50,62)
InChIKeyPJISZTYRNSVOIC-UHFFFAOYSA-N
MW884.14 g/mol
LogP11.03
Rot. Bonds12

About 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea

1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea (PubChem CID 137133557) has the molecular formula C49H53N7O5S2 and a molecular weight of 884.14 g/mol. Its IUPAC name is 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea
PubChem CID137133557
Molecular FormulaC49H53N7O5S2
Molecular Weight884.14 g/mol
Exact Mass883.35
IUPAC Name1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea
SMILESCCC=C(c1cc(C2CC2)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)c(C)c(C)n2Cn1nc(-c2cc(C3CC3)c(O)cc2O)n(-c2ccc(OC)c3c2ccn3C(C)C)c1=S
InChIInChI=1S/C49H53N7O5S2/c1-8-9-39(36-21-34(29-10-11-29)41(57)23-43(36)59)55(48(62)50-6)31-14-15-38-33(20-31)27(4)28(5)53(38)25-54-49(63)56(40-16-17-45(61-7)46-32(40)18-19-52(46)26(2)3)47(51-54)37-22-35(30-12-13-30)42(58)24-44(37)60/h9,14-24,26,29-30,57-60H,8,10-13,25H2,1-7H3,(H,50,62)
InChIKeyPJISZTYRNSVOIC-UHFFFAOYSA-N
XLogP11.03
TPSA138.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.14
LogP ≤ 511.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea?
The IUPAC name of 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea (CID 137133557) is 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea.
What is the SMILES notation for 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea?
The canonical SMILES for 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea is CCC=C(c1cc(C2CC2)c(O)cc1O)N(C(=S)NC)c1ccc2c(c1)c(C)c(C)n2Cn1nc(-c2cc(C3CC3)c(O)cc2O)n(-c2ccc(OC)c3c2ccn3C(C)C)c1=S.
What is the InChIKey of 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea?
The InChIKey is PJISZTYRNSVOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N7O5S2/c1-8-9-39(36-21-34(29-10-11-29)41(57)23-43(36)59)55(48(62)50-6)31-14-15-38-33(20-31)27(4)28(5)53(38)25-54-49(63)56(40-16-17-45(61-7)46-32(40)18-19-52(46)26(2)3)47(51-54)37-22-35(30-12-13-30)42(58)24-44(37)60/h9,14-24,26,29-30,57-60H,8,10-13,25H2,1-7H3,(H,50,62).
What are the key properties of 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea?
1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea has a molecular weight of 884.14 g/mol, XLogP of 11.03, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-cyclopropyl-2,4-dihydroxyphenyl)but-1-enyl]-1-[1-[[3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(7-methoxy-1-propan-2-ylindol-4-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-2,3-dimethylindol-5-yl]-3-methylthiourea is sourced from PubChem (CID 137133557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).