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

C29H29ClFN5O3 — CID 67072609

IUPAC6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccc(F)cc2[nH]1
InChIInChI=1S/C29H29ClFN5O3/c1-29(2,3)25(34-26(37)23-8-15-4-6-17(30)10-21(15)32-23)28(39)36-14-19-12-20(36)13-35(19)27(38)24-9-16-5-7-18(31)11-22(16)33-24/h4-11,19-20,25,32-33H,12-14H2,1-3H3,(H,34,37)/t19-,20-,25+/m0/s1
InChIKeyBBTRUTVSPMPFAC-ZYLNGJIFSA-N
MW550.03 g/mol
LogP4.71
Rot. Bonds4

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

6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072609) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-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-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072609
Molecular FormulaC29H29ClFN5O3
Molecular Weight550.03 g/mol
Exact Mass549.19
IUPAC Name6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccc(F)cc2[nH]1
InChIInChI=1S/C29H29ClFN5O3/c1-29(2,3)25(34-26(37)23-8-15-4-6-17(30)10-21(15)32-23)28(39)36-14-19-12-20(36)13-35(19)27(38)24-9-16-5-7-18(31)11-22(16)33-24/h4-11,19-20,25,32-33H,12-14H2,1-3H3,(H,34,37)/t19-,20-,25+/m0/s1
InChIKeyBBTRUTVSPMPFAC-ZYLNGJIFSA-N
XLogP4.71
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-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-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-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-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 67072609) is 6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-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-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-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-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-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@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccc(F)cc2[nH]1.
What is the InChIKey of 6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is BBTRUTVSPMPFAC-ZYLNGJIFSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-29(2,3)25(34-26(37)23-8-15-4-6-17(30)10-21(15)32-23)28(39)36-14-19-12-20(36)13-35(19)27(38)24-9-16-5-7-18(31)11-22(16)33-24/h4-11,19-20,25,32-33H,12-14H2,1-3H3,(H,34,37)/t19-,20-,25+/m0/s1.
What are the key properties of 6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-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 550.03 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-fluoro-1H-indole-2-carbonyl)-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 67072609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).