5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide

C25H24F2N6O5 — CID 87307976

IUPAC5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(ccn4C(=O)NCCF)c3)c2cc1C(=O)NN(CCF)C(N)=O
InChIInChI=1S/C25H24F2N6O5/c1-37-22-14-19-17(13-18(22)23(34)31-33(11-7-27)24(28)35)21(4-8-29-19)38-16-2-3-20-15(12-16)5-10-32(20)25(36)30-9-6-26/h2-5,8,10,12-14H,6-7,9,11H2,1H3,(H2,28,35)(H,30,36)(H,31,34)
InChIKeyCDULOMJYGQNGQD-UHFFFAOYSA-N
MW526.50 g/mol
LogP3.51
Rot. Bonds8

About 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide

5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide (PubChem CID 87307976) has the molecular formula C25H24F2N6O5 and a molecular weight of 526.50 g/mol. Its IUPAC name is 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide
PubChem CID87307976
Molecular FormulaC25H24F2N6O5
Molecular Weight526.50 g/mol
Exact Mass526.18
IUPAC Name5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(ccn4C(=O)NCCF)c3)c2cc1C(=O)NN(CCF)C(N)=O
InChIInChI=1S/C25H24F2N6O5/c1-37-22-14-19-17(13-18(22)23(34)31-33(11-7-27)24(28)35)21(4-8-29-19)38-16-2-3-20-15(12-16)5-10-32(20)25(36)30-9-6-26/h2-5,8,10,12-14H,6-7,9,11H2,1H3,(H2,28,35)(H,30,36)(H,31,34)
InChIKeyCDULOMJYGQNGQD-UHFFFAOYSA-N
XLogP3.51
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide?
The IUPAC name of 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide (CID 87307976) is 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide.
What is the SMILES notation for 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide?
The canonical SMILES for 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide is COc1cc2nccc(Oc3ccc4c(ccn4C(=O)NCCF)c3)c2cc1C(=O)NN(CCF)C(N)=O.
What is the InChIKey of 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide?
The InChIKey is CDULOMJYGQNGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O5/c1-37-22-14-19-17(13-18(22)23(34)31-33(11-7-27)24(28)35)21(4-8-29-19)38-16-2-3-20-15(12-16)5-10-32(20)25(36)30-9-6-26/h2-5,8,10,12-14H,6-7,9,11H2,1H3,(H2,28,35)(H,30,36)(H,31,34).
What are the key properties of 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide?
5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide has a molecular weight of 526.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[carbamoyl(2-fluoroethyl)amino]carbamoyl]-7-methoxyquinolin-4-yl]oxy-N-(2-fluoroethyl)indole-1-carboxamide is sourced from PubChem (CID 87307976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).