N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide

C30H32FN5O3 — CID 67072441

IUPACN-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4cccc(F)c4[nH]3)C(C)(C)C)cc2c1
InChIInChI=1S/C30H32FN5O3/c1-16-8-9-22-18(10-16)12-24(32-22)28(38)35-14-20-13-19(35)15-36(20)29(39)26(30(2,3)4)34-27(37)23-11-17-6-5-7-21(31)25(17)33-23/h5-12,19-20,26,32-33H,13-15H2,1-4H3,(H,34,37)/t19-,20-,26+/m0/s1
InChIKeyLOSXZUHWLGOTCL-CUVVAGTFSA-N
MW529.62 g/mol
LogP4.37
Rot. Bonds4

About N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide

N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide (PubChem CID 67072441) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide
PubChem CID67072441
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC NameN-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4cccc(F)c4[nH]3)C(C)(C)C)cc2c1
InChIInChI=1S/C30H32FN5O3/c1-16-8-9-22-18(10-16)12-24(32-22)28(38)35-14-20-13-19(35)15-36(20)29(39)26(30(2,3)4)34-27(37)23-11-17-6-5-7-21(31)25(17)33-23/h5-12,19-20,26,32-33H,13-15H2,1-4H3,(H,34,37)/t19-,20-,26+/m0/s1
InChIKeyLOSXZUHWLGOTCL-CUVVAGTFSA-N
XLogP4.37
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide (CID 67072441) is N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide is Cc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4cccc(F)c4[nH]3)C(C)(C)C)cc2c1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide?
The InChIKey is LOSXZUHWLGOTCL-CUVVAGTFSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-16-8-9-22-18(10-16)12-24(32-22)28(38)35-14-20-13-19(35)15-36(20)29(39)26(30(2,3)4)34-27(37)23-11-17-6-5-7-21(31)25(17)33-23/h5-12,19-20,26,32-33H,13-15H2,1-4H3,(H,34,37)/t19-,20-,26+/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide?
N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 67072441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).