2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid

C29H31F4N5O7 — CID 146347668

IUPAC2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid
SMILESCNC(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3n2C(=O)O)c1=O
InChIInChI=1S/C29H31F4N5O7/c1-34-23(39)9-5-4-8-22(45-28(44)36(2)3)25(40)35-21-7-6-12-37(26(21)41)16-20-15-18-14-19(30)13-17(10-11-29(31,32)33)24(18)38(20)27(42)43/h5-7,9,12-15,22H,4,8,10-11,16H2,1-3H3,(H,34,39)(H,35,40)(H,42,43)/b9-5+
InChIKeyJUZDYCKRIWRIBT-WEVVVXLNSA-N
MW637.59 g/mol
LogP4.10
Rot. Bonds11

About 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid

2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid (PubChem CID 146347668) has the molecular formula C29H31F4N5O7 and a molecular weight of 637.59 g/mol. Its IUPAC name is 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid
PubChem CID146347668
Molecular FormulaC29H31F4N5O7
Molecular Weight637.59 g/mol
Exact Mass637.22
IUPAC Name2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid
SMILESCNC(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3n2C(=O)O)c1=O
InChIInChI=1S/C29H31F4N5O7/c1-34-23(39)9-5-4-8-22(45-28(44)36(2)3)25(40)35-21-7-6-12-37(26(21)41)16-20-15-18-14-19(30)13-17(10-11-29(31,32)33)24(18)38(20)27(42)43/h5-7,9,12-15,22H,4,8,10-11,16H2,1-3H3,(H,34,39)(H,35,40)(H,42,43)/b9-5+
InChIKeyJUZDYCKRIWRIBT-WEVVVXLNSA-N
XLogP4.10
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid?
The IUPAC name of 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid (CID 146347668) is 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid?
The canonical SMILES for 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid is CNC(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cc(F)cc(CCC(F)(F)F)c3n2C(=O)O)c1=O.
What is the InChIKey of 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid?
The InChIKey is JUZDYCKRIWRIBT-WEVVVXLNSA-N. The full InChI is InChI=1S/C29H31F4N5O7/c1-34-23(39)9-5-4-8-22(45-28(44)36(2)3)25(40)35-21-7-6-12-37(26(21)41)16-20-15-18-14-19(30)13-17(10-11-29(31,32)33)24(18)38(20)27(42)43/h5-7,9,12-15,22H,4,8,10-11,16H2,1-3H3,(H,34,39)(H,35,40)(H,42,43)/b9-5+.
What are the key properties of 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid?
2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid has a molecular weight of 637.59 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(E)-2-(dimethylcarbamoyloxy)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoro-7-(3,3,3-trifluoropropyl)indole-1-carboxylic acid is sourced from PubChem (CID 146347668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).