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

C30H31ClFN5O3 — CID 143931481

IUPAC6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@]1(C)CN2C(=O)c1cc2cccc(F)c2[nH]1
InChIInChI=1S/C30H31ClFN5O3/c1-29(2,3)25(35-26(38)22-10-16-8-9-18(31)12-21(16)33-22)28(40)37-14-19-13-30(37,4)15-36(19)27(39)23-11-17-6-5-7-20(32)24(17)34-23/h5-12,19,25,33-34H,13-15H2,1-4H3,(H,35,38)/t19-,25?,30+/m0/s1
InChIKeyLIQPPOLTYNVKMN-NXGAONATSA-N
MW564.06 g/mol
LogP5.10
Rot. Bonds4

About 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 143931481) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 g/mol. Its IUPAC name is 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID143931481
Molecular FormulaC30H31ClFN5O3
Molecular Weight564.06 g/mol
Exact Mass563.21
IUPAC Name6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@]1(C)CN2C(=O)c1cc2cccc(F)c2[nH]1
InChIInChI=1S/C30H31ClFN5O3/c1-29(2,3)25(35-26(38)22-10-16-8-9-18(31)12-21(16)33-22)28(40)37-14-19-13-30(37,4)15-36(19)27(39)23-11-17-6-5-7-20(32)24(17)34-23/h5-12,19,25,33-34H,13-15H2,1-4H3,(H,35,38)/t19-,25?,30+/m0/s1
InChIKeyLIQPPOLTYNVKMN-NXGAONATSA-N
XLogP5.10
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 143931481) is 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@]1(C)CN2C(=O)c1cc2cccc(F)c2[nH]1.
What is the InChIKey of 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is LIQPPOLTYNVKMN-NXGAONATSA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c1-29(2,3)25(35-26(38)22-10-16-8-9-18(31)12-21(16)33-22)28(40)37-14-19-13-30(37,4)15-36(19)27(39)23-11-17-6-5-7-20(32)24(17)34-23/h5-12,19,25,33-34H,13-15H2,1-4H3,(H,35,38)/t19-,25?,30+/m0/s1.
What are the key properties of 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 564.06 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[(1R,4S)-5-(7-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 143931481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).