N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide

C29H34FN7O5 — CID 137131981

IUPACN-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)CCN2C=C(F)CNC2=O)c1
InChIInChI=1S/C29H34FN7O5/c1-17(2)21-13-22(25(39)14-24(21)38)27(31)37(28(32)41)20-4-5-23-18(12-20)6-8-35(23)11-10-34(3)26(40)7-9-36-16-19(30)15-33-29(36)42/h4-6,8,12-14,16-17,31,38-39H,7,9-11,15H2,1-3H3,(H2,32,41)(H,33,42)/b31-27+
InChIKeyHIIUAEZSMULWPO-TVKQRKNISA-N
MW579.63 g/mol
LogP3.77
Rot. Bonds9

About N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide

N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide (PubChem CID 137131981) has the molecular formula C29H34FN7O5 and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide
PubChem CID137131981
Molecular FormulaC29H34FN7O5
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC NameN-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)CCN2C=C(F)CNC2=O)c1
InChIInChI=1S/C29H34FN7O5/c1-17(2)21-13-22(25(39)14-24(21)38)27(31)37(28(32)41)20-4-5-23-18(12-20)6-8-35(23)11-10-34(3)26(40)7-9-36-16-19(30)15-33-29(36)42/h4-6,8,12-14,16-17,31,38-39H,7,9-11,15H2,1-3H3,(H2,32,41)(H,33,42)/b31-27+
InChIKeyHIIUAEZSMULWPO-TVKQRKNISA-N
XLogP3.77
TPSA168.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide?
The IUPAC name of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide (CID 137131981) is N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)CCN2C=C(F)CNC2=O)c1.
What is the InChIKey of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide?
The InChIKey is HIIUAEZSMULWPO-TVKQRKNISA-N. The full InChI is InChI=1S/C29H34FN7O5/c1-17(2)21-13-22(25(39)14-24(21)38)27(31)37(28(32)41)20-4-5-23-18(12-20)6-8-35(23)11-10-34(3)26(40)7-9-36-16-19(30)15-33-29(36)42/h4-6,8,12-14,16-17,31,38-39H,7,9-11,15H2,1-3H3,(H2,32,41)(H,33,42)/b31-27+.
What are the key properties of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide?
N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide has a molecular weight of 579.63 g/mol, XLogP of 3.77, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-3-(5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-N-methylpropanamide is sourced from PubChem (CID 137131981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).