[[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium

C29H33FN7O6+ — CID 147282996

IUPAC[[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium
SMILESCC(C)c1cc(C(=[NH2+])N(C(N)=O)c2ccc3c(ccn3CCN(C)C(=O)CCn3cc(F)c(=O)[nH]c3=O)c2)c(O)cc1O
InChIInChI=1S/C29H32FN7O6/c1-16(2)19-13-20(24(39)14-23(19)38)26(31)37(28(32)42)18-4-5-22-17(12-18)6-8-35(22)11-10-34(3)25(40)7-9-36-15-21(30)27(41)33-29(36)43/h4-6,8,12-16,31,38-39H,7,9-11H2,1-3H3,(H2,32,42)(H,33,41,43)/p+1
InChIKeyCSRJLMUFANPKHV-UHFFFAOYSA-O
MW594.62 g/mol
LogP0.80
Rot. Bonds9

About [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium

[[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium (PubChem CID 147282996) has the molecular formula C29H33FN7O6+ and a molecular weight of 594.62 g/mol. Its IUPAC name is [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium.

Molecular Properties

Compound Name[[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium
PubChem CID147282996
Molecular FormulaC29H33FN7O6+
Molecular Weight594.62 g/mol
Exact Mass594.25
IUPAC Name[[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium
SMILESCC(C)c1cc(C(=[NH2+])N(C(N)=O)c2ccc3c(ccn3CCN(C)C(=O)CCn3cc(F)c(=O)[nH]c3=O)c2)c(O)cc1O
InChIInChI=1S/C29H32FN7O6/c1-16(2)19-13-20(24(39)14-23(19)38)26(31)37(28(32)42)18-4-5-22-17(12-18)6-8-35(22)11-10-34(3)25(40)7-9-36-15-21(30)27(41)33-29(36)43/h4-6,8,12-16,31,38-39H,7,9-11H2,1-3H3,(H2,32,42)(H,33,41,43)/p+1
InChIKeyCSRJLMUFANPKHV-UHFFFAOYSA-O
XLogP0.80
TPSA192.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium?
The IUPAC name of [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium (CID 147282996) is [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium.
What is the SMILES notation for [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium?
The canonical SMILES for [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium is CC(C)c1cc(C(=[NH2+])N(C(N)=O)c2ccc3c(ccn3CCN(C)C(=O)CCn3cc(F)c(=O)[nH]c3=O)c2)c(O)cc1O.
What is the InChIKey of [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium?
The InChIKey is CSRJLMUFANPKHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32FN7O6/c1-16(2)19-13-20(24(39)14-23(19)38)26(31)37(28(32)42)18-4-5-22-17(12-18)6-8-35(22)11-10-34(3)25(40)7-9-36-15-21(30)27(41)33-29(36)43/h4-6,8,12-16,31,38-39H,7,9-11H2,1-3H3,(H2,32,42)(H,33,41,43)/p+1.
What are the key properties of [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium?
[[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium has a molecular weight of 594.62 g/mol, XLogP of 0.80, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[carbamoyl-[1-[2-[3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoyl-methylamino]ethyl]indol-5-yl]amino]-(2,4-dihydroxy-5-propan-2-ylphenyl)methylidene]azanium is sourced from PubChem (CID 147282996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).