N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide

C31H43FN4O4 — CID 166157111

IUPACN-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
SMILESC=CC(=O)C(NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(C)(C)C)C[C@@H](C)C1(C)C)C(C)(C)C
InChIInChI=1S/C31H43FN4O4/c1-11-22(37)23(29(3,4)5)34-27(39)25-31(9,10)17(2)16-36(25)28(40)24(30(6,7)8)35-26(38)21-15-18-19(32)13-12-14-20(18)33-21/h11-15,17,23-25,33H,1,16H2,2-10H3,(H,34,39)(H,35,38)/t17-,23?,24-,25-/m1/s1
InChIKeyDLLWKGWVAPBNAP-IQDODCHQSA-N
MW554.71 g/mol
LogP4.61
Rot. Bonds7

About N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide

N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 166157111) has the molecular formula C31H43FN4O4 and a molecular weight of 554.71 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
PubChem CID166157111
Molecular FormulaC31H43FN4O4
Molecular Weight554.71 g/mol
Exact Mass554.33
IUPAC NameN-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
SMILESC=CC(=O)C(NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(C)(C)C)C[C@@H](C)C1(C)C)C(C)(C)C
InChIInChI=1S/C31H43FN4O4/c1-11-22(37)23(29(3,4)5)34-27(39)25-31(9,10)17(2)16-36(25)28(40)24(30(6,7)8)35-26(38)21-15-18-19(32)13-12-14-20(18)33-21/h11-15,17,23-25,33H,1,16H2,2-10H3,(H,34,39)(H,35,38)/t17-,23?,24-,25-/m1/s1
InChIKeyDLLWKGWVAPBNAP-IQDODCHQSA-N
XLogP4.61
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide (CID 166157111) is N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide is C=CC(=O)C(NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(C)(C)C)C[C@@H](C)C1(C)C)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The InChIKey is DLLWKGWVAPBNAP-IQDODCHQSA-N. The full InChI is InChI=1S/C31H43FN4O4/c1-11-22(37)23(29(3,4)5)34-27(39)25-31(9,10)17(2)16-36(25)28(40)24(30(6,7)8)35-26(38)21-15-18-19(32)13-12-14-20(18)33-21/h11-15,17,23-25,33H,1,16H2,2-10H3,(H,34,39)(H,35,38)/t17-,23?,24-,25-/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide has a molecular weight of 554.71 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 166157111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).