1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide

C29H27ClFN5O3 — CID 172863351

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide
SMILESO=C(CN(C(=O)Cn1ccc2cc(C(=O)NCc3ccccn3)ccc21)C1CC1)NCc1cccc(Cl)c1F
InChIInChI=1S/C29H27ClFN5O3/c30-24-6-3-4-21(28(24)31)15-33-26(37)17-36(23-8-9-23)27(38)18-35-13-11-19-14-20(7-10-25(19)35)29(39)34-16-22-5-1-2-12-32-22/h1-7,10-14,23H,8-9,15-18H2,(H,33,37)(H,34,39)
InChIKeyZQPWZNIHLWNUAB-UHFFFAOYSA-N
MW548.02 g/mol
LogP4.07
Rot. Bonds10

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide (PubChem CID 172863351) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide
PubChem CID172863351
Molecular FormulaC29H27ClFN5O3
Molecular Weight548.02 g/mol
Exact Mass547.18
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide
SMILESO=C(CN(C(=O)Cn1ccc2cc(C(=O)NCc3ccccn3)ccc21)C1CC1)NCc1cccc(Cl)c1F
InChIInChI=1S/C29H27ClFN5O3/c30-24-6-3-4-21(28(24)31)15-33-26(37)17-36(23-8-9-23)27(38)18-35-13-11-19-14-20(7-10-25(19)35)29(39)34-16-22-5-1-2-12-32-22/h1-7,10-14,23H,8-9,15-18H2,(H,33,37)(H,34,39)
InChIKeyZQPWZNIHLWNUAB-UHFFFAOYSA-N
XLogP4.07
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.02
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide (CID 172863351) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide is O=C(CN(C(=O)Cn1ccc2cc(C(=O)NCc3ccccn3)ccc21)C1CC1)NCc1cccc(Cl)c1F.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide?
The InChIKey is ZQPWZNIHLWNUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c30-24-6-3-4-21(28(24)31)15-33-26(37)17-36(23-8-9-23)27(38)18-35-13-11-19-14-20(7-10-25(19)35)29(39)34-16-22-5-1-2-12-32-22/h1-7,10-14,23H,8-9,15-18H2,(H,33,37)(H,34,39).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide has a molecular weight of 548.02 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-(pyridin-2-ylmethyl)indole-5-carboxamide is sourced from PubChem (CID 172863351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).