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

C31H33ClFN5O3 — CID 90817029

IUPAC6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)CC(NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1CC2CC1(C)CN2C(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C31H33ClFN5O3/c1-30(2,3)14-26(36-27(39)24-10-17-8-9-18(32)11-23(17)35-24)29(41)38-15-19-13-31(38,4)16-37(19)28(40)25-12-20-21(33)6-5-7-22(20)34-25/h5-12,19,26,34-35H,13-16H2,1-4H3,(H,36,39)
InChIKeyVXZLXPZSNRQWJF-UHFFFAOYSA-N
MW578.09 g/mol
LogP5.49
Rot. Bonds5

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

6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 90817029) has the molecular formula C31H33ClFN5O3 and a molecular weight of 578.09 g/mol. Its IUPAC name is 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
PubChem CID90817029
Molecular FormulaC31H33ClFN5O3
Molecular Weight578.09 g/mol
Exact Mass577.23
IUPAC Name6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)CC(NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1CC2CC1(C)CN2C(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C31H33ClFN5O3/c1-30(2,3)14-26(36-27(39)24-10-17-8-9-18(32)11-23(17)35-24)29(41)38-15-19-13-31(38,4)16-37(19)28(40)25-12-20-21(33)6-5-7-22(20)34-25/h5-12,19,26,34-35H,13-16H2,1-4H3,(H,36,39)
InChIKeyVXZLXPZSNRQWJF-UHFFFAOYSA-N
XLogP5.49
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.09
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-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-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 90817029) is 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)CC(NC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1CC2CC1(C)CN2C(=O)c1cc2c(F)cccc2[nH]1.
What is the InChIKey of 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is VXZLXPZSNRQWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O3/c1-30(2,3)14-26(36-27(39)24-10-17-8-9-18(32)11-23(17)35-24)29(41)38-15-19-13-31(38,4)16-37(19)28(40)25-12-20-21(33)6-5-7-22(20)34-25/h5-12,19,26,34-35H,13-16H2,1-4H3,(H,36,39).
What are the key properties of 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 578.09 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[5-(4-fluoro-1H-indole-2-carbonyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90817029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).