1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea

C41H42N8O4S — CID 137148487

IUPAC1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)n3nc(C=Cc4ccccn4)c4ccc(S)cc43)CC2)c1
InChIInChI=1S/C41H42N8O4S/c1-25(2)32-23-33(38(51)24-37(32)50)39(42)48(40(43)52)29-7-11-35-27(21-29)15-20-46(35)17-12-26-13-18-47(19-14-26)41(53)49-36-22-30(54)8-9-31(36)34(45-49)10-6-28-5-3-4-16-44-28/h3-11,15-16,20-26,42,50-51,54H,12-14,17-19H2,1-2H3,(H2,43,52)/b10-6?,42-39+
InChIKeyWCEANRYJFKUXNZ-VCTWLPJGSA-N
MW742.91 g/mol
LogP8.06
Rot. Bonds8

About 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea (PubChem CID 137148487) has the molecular formula C41H42N8O4S and a molecular weight of 742.91 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea
PubChem CID137148487
Molecular FormulaC41H42N8O4S
Molecular Weight742.91 g/mol
Exact Mass742.30
IUPAC Name1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)n3nc(C=Cc4ccccn4)c4ccc(S)cc43)CC2)c1
InChIInChI=1S/C41H42N8O4S/c1-25(2)32-23-33(38(51)24-37(32)50)39(42)48(40(43)52)29-7-11-35-27(21-29)15-20-46(35)17-12-26-13-18-47(19-14-26)41(53)49-36-22-30(54)8-9-31(36)34(45-49)10-6-28-5-3-4-16-44-28/h3-11,15-16,20-26,42,50-51,54H,12-14,17-19H2,1-2H3,(H2,43,52)/b10-6?,42-39+
InChIKeyWCEANRYJFKUXNZ-VCTWLPJGSA-N
XLogP8.06
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 58.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea?
The IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea (CID 137148487) is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea.
What is the SMILES notation for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea?
The canonical SMILES for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)n3nc(C=Cc4ccccn4)c4ccc(S)cc43)CC2)c1.
What is the InChIKey of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea?
The InChIKey is WCEANRYJFKUXNZ-VCTWLPJGSA-N. The full InChI is InChI=1S/C41H42N8O4S/c1-25(2)32-23-33(38(51)24-37(32)50)39(42)48(40(43)52)29-7-11-35-27(21-29)15-20-46(35)17-12-26-13-18-47(19-14-26)41(53)49-36-22-30(54)8-9-31(36)34(45-49)10-6-28-5-3-4-16-44-28/h3-11,15-16,20-26,42,50-51,54H,12-14,17-19H2,1-2H3,(H2,43,52)/b10-6?,42-39+.
What are the key properties of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea?
1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea has a molecular weight of 742.91 g/mol, XLogP of 8.06, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[1-[3-(2-pyridin-2-ylethenyl)-6-sulfanylindazole-1-carbonyl]piperidin-4-yl]ethyl]indol-5-yl]urea is sourced from PubChem (CID 137148487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).