1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide

C29H28ClF2N5O3 — CID 130300011

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide
SMILESCc1cc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)cnc1F
InChIInChI=1S/C29H28ClF2N5O3/c1-16(2)37(14-25(38)34-11-19-5-4-6-23(30)27(19)31)26(39)15-36-13-22(29(33)40)21-10-18(7-8-24(21)36)20-9-17(3)28(32)35-12-20/h4-10,12-13,16H,11,14-15H2,1-3H3,(H2,33,40)(H,34,38)
InChIKeyMZSCTSKAKBOTMS-UHFFFAOYSA-N
MW568.02 g/mol
LogP4.60
Rot. Bonds9

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide (PubChem CID 130300011) has the molecular formula C29H28ClF2N5O3 and a molecular weight of 568.02 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide
PubChem CID130300011
Molecular FormulaC29H28ClF2N5O3
Molecular Weight568.02 g/mol
Exact Mass567.18
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide
SMILESCc1cc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)cnc1F
InChIInChI=1S/C29H28ClF2N5O3/c1-16(2)37(14-25(38)34-11-19-5-4-6-23(30)27(19)31)26(39)15-36-13-22(29(33)40)21-10-18(7-8-24(21)36)20-9-17(3)28(32)35-12-20/h4-10,12-13,16H,11,14-15H2,1-3H3,(H2,33,40)(H,34,38)
InChIKeyMZSCTSKAKBOTMS-UHFFFAOYSA-N
XLogP4.60
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.02
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide (CID 130300011) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide is Cc1cc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)cnc1F.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide?
The InChIKey is MZSCTSKAKBOTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N5O3/c1-16(2)37(14-25(38)34-11-19-5-4-6-23(30)27(19)31)26(39)15-36-13-22(29(33)40)21-10-18(7-8-24(21)36)20-9-17(3)28(32)35-12-20/h4-10,12-13,16H,11,14-15H2,1-3H3,(H2,33,40)(H,34,38).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide has a molecular weight of 568.02 g/mol, XLogP of 4.60, 9 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]-propan-2-ylamino]-2-oxoethyl]-5-(6-fluoro-5-methyl-3-pyridinyl)indole-3-carboxamide is sourced from PubChem (CID 130300011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).