2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide

C43H48N12O6S — CID 146338700

IUPAC2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
SMILESCCn1nc(C)cc1-c1ncc2c3cc(C(N)=O)cc(OCCCO)c3n(C/C=C/Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(S(N)=O)cc(OCCCO)c43)c2n1
InChIInChI=1S/C43H48N12O6S/c1-5-54-33(17-25(3)50-54)40-46-23-31-29-19-27(39(44)58)20-35(60-15-9-13-56)37(29)52(42(31)48-40)11-7-8-12-53-38-30(21-28(62(45)59)22-36(38)61-16-10-14-57)32-24-47-41(49-43(32)53)34-18-26(4)51-55(34)6-2/h7-8,17-24,56-57H,5-6,9-16,45H2,1-4H3,(H2,44,58)/b8-7+
InChIKeyPJWLSNDWCAZTSF-BQYQJAHWSA-N
MW861.00 g/mol
LogP4.73
Rot. Bonds18

About 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide

2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 146338700) has the molecular formula C43H48N12O6S and a molecular weight of 861.00 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
PubChem CID146338700
Molecular FormulaC43H48N12O6S
Molecular Weight861.00 g/mol
Exact Mass860.35
IUPAC Name2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
SMILESCCn1nc(C)cc1-c1ncc2c3cc(C(N)=O)cc(OCCCO)c3n(C/C=C/Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(S(N)=O)cc(OCCCO)c43)c2n1
InChIInChI=1S/C43H48N12O6S/c1-5-54-33(17-25(3)50-54)40-46-23-31-29-19-27(39(44)58)20-35(60-15-9-13-56)37(29)52(42(31)48-40)11-7-8-12-53-38-30(21-28(62(45)59)22-36(38)61-16-10-14-57)32-24-47-41(49-43(32)53)34-18-26(4)51-55(34)6-2/h7-8,17-24,56-57H,5-6,9-16,45H2,1-4H3,(H2,44,58)/b8-7+
InChIKeyPJWLSNDWCAZTSF-BQYQJAHWSA-N
XLogP4.73
TPSA242.16 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.00
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide (CID 146338700) is 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide is CCn1nc(C)cc1-c1ncc2c3cc(C(N)=O)cc(OCCCO)c3n(C/C=C/Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(S(N)=O)cc(OCCCO)c43)c2n1.
What is the InChIKey of 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is PJWLSNDWCAZTSF-BQYQJAHWSA-N. The full InChI is InChI=1S/C43H48N12O6S/c1-5-54-33(17-25(3)50-54)40-46-23-31-29-19-27(39(44)58)20-35(60-15-9-13-56)37(29)52(42(31)48-40)11-7-8-12-53-38-30(21-28(62(45)59)22-36(38)61-16-10-14-57)32-24-47-41(49-43(32)53)34-18-26(4)51-55(34)6-2/h7-8,17-24,56-57H,5-6,9-16,45H2,1-4H3,(H2,44,58)/b8-7+.
What are the key properties of 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 861.00 g/mol, XLogP of 4.73, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrazol-3-yl)-9-[(E)-4-[2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)-6-sulfinamoylpyrimido[4,5-b]indol-9-yl]but-2-enyl]-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 146338700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).